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High energy x-ray pair distribution function measurements show the average coordination number of the first shell in liquid sulfur is 1.86 ± 0.04 across the λ-transition, not precisely 2.0 as widely accepted. This indicates that upon melting, liquid sulfur does not comprise solely of S8 rings but also possesses a significant number of short chains. Intensities of the pre-peak and first diffraction peak of the x-ray structure factor and third peak height of the pair distribution function all show deviations at the λ-transition temperature Tλ, associated with the break-up of S8 rings and the start of oligomer polymerization. A significant number of non-bonded or loosely bonded "interstitial atoms," with an average coordination number of 0.20 ± 0.005, are also observed in the so-called "forbidden zone" between the first and second shells upon melting. The number of interstitial atoms is found to decrease to a minimum at the λ-transition, but the majority persist into the high temperature polymerized liquid. The existence of short chains and nearby interstitial atoms represent the two main factors required to initiate the S8-ring to chain transition, as proposed by recent molecular dynamics simulations. [ABSTRACT FROM AUTHOR]

We study multicomponent liquids by increasing the mass of 15% of the particles in a binary Kob–Andersen model. We find that the heavy particles have dual effects on the lighter particles. At higher temperatures, there is a significant decoupling of the dynamics between heavier and lighter particles, with the former resembling a pinned particle to the latter. The dynamics of the lighter particles slow down due to the excluded volume around the nearly immobile heavier particles. Conversely, at lower temperatures, there is a coupling between the dynamics of the heavier and lighter particles. The heavier particles' mass slows down the dynamics of both types of particles. This makes the soft pinning effect of the heavy particles questionable in this regime. We demonstrate that as the mass of the heavy particles increases, the coupling of the dynamics between the lighter and heavier particles weakens. Consequently, the heavier the mass of the heavy particles, the more effectively they act as soft pinning centers in both high and low-temperature regimes. A key finding is that akin to the pinned system, the self-dynamics and collective dynamics of the lighter particles decouple from each other as the mass of the heavy particles has a more pronounced impact on the latter. We analyze the structure–dynamics correlation by considering the system under the binary and modified quaternary framework, the latter describing the pinned system. Our findings indicate that whenever the heavy mass particles function as soft pinning centers, the modified quaternary framework predicts a higher correlation. [ABSTRACT FROM AUTHOR]

One of the most widely used active materials for phase-change memories (PCM), the ternary stoichiometric compound Ge 2 Sb 2 Te 5 (GST), has a low crystallization temperature of around 150 ° C. One solution to achieve higher operating temperatures is to enrich GST with additional germanium. This alloy crystallizes into a polycrystalline mixture of two phases, GST and almost pure germanium. In a previous work [R. Bayle et al., J. Appl. Phys. 128, 185 101 (2020)], this crystallization process was studied using a multi-phase field model (MPFM) with a simplified thermal field calculated by a separate solver. Here, we combine the MPFM and a phase-aware electrothermal solver to achieve a consistent multi-physics model for device operations in PCM. Simulations of memory operations are performed to demonstrate its ability to reproduce experimental observations and the most important calibration curves that are used to assess the performance of a PCM cell. [ABSTRACT FROM AUTHOR]

We report on a comprehensive study of the electrical and electro-optical properties of 795 nm vertical cavity surface emitting lasers (VCSELs) designed for chip scale Rb atomic clocks. We highlight several key findings including the observation that the current flow at moderate bias levels comprises several parallel paths which are identified by an analysis of the I − V characteristic also confirmed by a numerical simulation. Resistance is a key parameter in any VCSEL. We analyze it in detail at all bias levels and find that above transparency, when the VCSEL enters the high injection regime, the current flow mechanism is modified significantly from an exponential to a power law characteristic. Consequently, resistance attains a nonlinear contribution which is quadratic in the spontaneous emission regime and quasi-linear above the threshold. This nonlinear contribution is not considered in common models. The optoelectronic properties are strongly correlated with the electrical characteristics what allow to explain several peculiarities of the VCSEL performance. We designed and fabricated the VCSELs according to the requirements of miniature Rb atomic clocks, including optimal operation at high temperatures. Their minimum threshold occurs at 363 K where they emit at 794.7 nm. The modal and polarization discrimination in the bias range where these VCSELs operate in practical miniature atomic clocks is well above 30 dB. [ABSTRACT FROM AUTHOR]

Nitrogen-rich ultra-thin (1–2 nm thick) layers in diamond produced by high-temperature nitrogen ion (N2+) implantation at low N2+ energies studied by in situ x-ray photoelectron spectroscopy are reported. Nitrogen bonding at the subsurface region and its thermal stability, as well as structural defects in polycrystalline diamond (PCD) implanted with 200, 500, and 800 eV N2+ at room temperature (RT) and 600 °C at an ion dose of 4.5 × 1014 ions/cm2, are investigated. Implantation at RT leads to nitrogen bonding at interstitial and substitutional sites in the diamond lattice, which is associated with the C–N/C=N bond, lower intensity of the C≡N (nitrile-like) component associated with nitrogen bonding with carbon defects, and quaternary nitrogen. The relative composition of these chemical states varies with implantation energy, temperature, and post-implantation annealing temperature. Upon annealing the RT implanted layers above 500–600 °C, the interstitial nitrogen converts to substitutional nitrogen. This process competes with nitrogen desorption. The thermal stability of nitrogen increases with implantation energy. Implantation at 600 °C at 800 eV resulted in a significantly lower concentration of nitrile-like bonds and a lower density of structural defects compared to RT implantation at the same energy. These effects are associated with dynamic annealing, which becomes more significant at higher implantation energies. Upon high-temperature implantation, nitrogen mostly populates directly substitutional sites. Nitrogen implantation at low energy and high temperature may be a viable way to nitride diamond surfaces with reduced density of defects where nitrogen is selectively bonded to substitutional sites. Finally, a comparison between nitrogen implantation into PCD and Diamond (100) [Di(100)] surfaces is presented. [ABSTRACT FROM AUTHOR]

Structures of liquid water are controversial not only in supercooled polyamorphism but also in stable bulk liquids in the high temperature and pressure range. Several experimental studies in bulk liquid have assumed the existence of three different liquid water structures. If indeed the three liquid water structures are different, they should be clearly distinguished by some measure other than density that characterizes the difference in structural order. In this study, whether the three different bulk liquid water structures are real or not is numerically verified based on molecular simulations using a reliable water molecular model. Since these liquid water structures have been suggested to be related to three different crystal structures (i.e., ice Ih, III, and V), liquid structures are sampled from the vicinity of the ice Ih-liquid coexistence point, the ice III-V-liquid triple point, and the ice V-VI-liquid triple point, respectively. An attempt is made to introduce local order parameters (LOPs) as an indicator to distinguish these structures. A fast and exhaustive LOP search is performed by the molecular assembly structure learning package for Identifying order parameters. The selected LOP distinguishes the molecular structures of three different stable liquid waters with high accuracy, providing numerical evidence that these structural orders differ from each other. Furthermore, regions of the liquid water structures are drawn on a phase diagram using the LOP, demonstrating their consistency with experimental studies. [ABSTRACT FROM AUTHOR]

Shock-induced energy localization is a crucial mechanism for determining shock sensitivity of energetic materials (EMs). Hotspots, i.e., localized areas of elevated temperature, arise when shocks interact with defects (cracks, pores, and interfaces) in the EM microstructure. The ignition and growth of hotspots in a shocked energetic material contribute to rapid chemical reactions that can couple with the passing shock wave, potentially leading to a self-sustained detonation wave. Predictive models for shock-to-detonation transition must correctly capture hotspot dynamics, which demands high-fidelity material models for meso-scale calculations. In this work, we deploy atomistics-guided material models for the energetic crystal RDX (1,3,5-trinitro-1,3,5-triazinane) and perform tandem continuum and all-atom molecular dynamics (MD) simulations. The computational setup for the continuum and MD simulations are nearly identical. The material models used for the calculations are derived from MD data, particularly the equations of state, rate-dependent Johnson–Cook strength model, and pressure-dependent shear modulus and melting temperature. We show that a modified Johnson–Cook model that accounts for shear-induced localization at the pore surface is necessary to represent well—relative to MD as the ground truth—the inelastic response of the crystal under a range of shock conditions. A head-to-head comparison of continuum and atomistic calculations across several metrics of pore collapse and energy deposition demonstrates that the continuum calculations are in good overall agreement with MD. Therefore, this work provides improved RDX material models to perform physically accurate meso-scale simulations, to enhance understanding of hot spot formation, and to use meso-scale hot spot data to inform macro-scale shock simulations. [ABSTRACT FROM AUTHOR]

Velocity autocorrelation functions (VACFs) were calculated using the molecular dynamics method in the TIP4P/2005 and SPC/E water models of 157 464 molecules at temperatures ranging from 250 to 370 K. The large size of the models and the high accuracy of the calculations allow us to reliably compute the long-time tails of the VACFs, showing that they systematically change shape from hydrodynamic (argon-like) at high temperatures to that typical of supercooled liquids at low temperatures. These tails in the range of 2–10 ps can be well fitted by a combination of two power functions: At−3/2 – Bt−β (A, B > 0, β ≈ 2). It is found that the amplitude of the hydrodynamic asymptote, A, approaches zero as the temperature decreases, thereby rendering the negative power-law decay,−Bt−2, the dominant term within the specified time interval. The presence of a negative −Bt−2 decay in the time interval of 2–10 ps determines the specific shape of the VACF long-time tail of water, distinguishing it from ordinary simple liquids. The amplitude B, which is always non-zero, demonstrates a slight increase with rising temperature. At medium temperatures, weak but well-defined damped oscillations are observed on the VACF in the 0.5–2 ps interval. [ABSTRACT FROM AUTHOR]

Mn+1AXn-phase Ti2AlN thin-films were synthesized using reactive sputtering-based methods involving the deposition of single-layer TiAlN, and Ti/AlN and TiN/TiAl multilayers of various modulation periods at ambient temperature and subsequent annealing at elevated temperatures. Ex situ and in situ x-ray diffraction measurements were used to characterize the Ti2AlN formation temperature and phase fraction. During annealing, Ti/AlN multilayers yielded Ti2AlN at a significantly lower in situ temperature of 650 °C compared to TiN/TiAl multilayers or single-layer TiAlN (750 °C). The results suggest a reactive multilayer mechanism whereby distinct Ti and AlN layers react readily to release exothermic energy resulting in lower phase transition temperatures compared to TiN and TiAl layers or mixed TiAlN. With a modulation period of 5 nm, however, Ti/AlN multilayers yielded Ti2AlN at a higher temperature of 750 °C, indicating a disruption of the reactive multilayer mechanism due to a higher fraction of low-enthalpy interfacial TiAlN within the film. [ABSTRACT FROM AUTHOR]

Pressure-induced polymorphism has recently been demonstrated in several high entropy alloys. This offers a new window into the much-debated issue of phase selection and stability in these systems. Here, we examine the effect of cryogenic temperatures on the pressure-induced transition from face centered cubic to hexagonal close-packed structures of the prototype CoCrFeMnNi (Cantor) alloy. We observe a reduction in the critical pressure for the onset of the polymorphic transition as the temperature decreases, confirming the progressive stabilization of the hexagonal phase with decreasing temperature previously predicted by ab initio calculations accounting for magnetic interactions. We argue that in situ high-pressure experiments at cryogenic temperatures, which suppress time-dependent transformation triggered at higher temperatures, present a unique opportunity to significantly improve our understanding of these complex alloys. [ABSTRACT FROM AUTHOR]

Recently, high entropy alloy (HEA) has become a research hotspot as a new candidate structural material in nuclear reactors due to its good irradiation resistance in swelling and hardening. Focusing on the temperature effect of irradiation damage, this work investigated the influence of irradiation temperature on dislocation evolution and irradiation hardening of HEAs. CoCrFeMnNi HEA was irradiated by high-energy Fe ions at room temperature and 500 °C. It was found that dense small dislocations were produced in the damage attenuation region (i.e., the tail of the ion range) of HEAs after irradiation at room temperature, whereas the irradiation-induced dislocations could not be observed in the damage attenuation region when the irradiation temperature was increased to 500 °C. For the small-sized dislocations, dissociation may occur more easily than long-range migration in HEAs (such as CoCrFeNi systems) due to the inhibition of defect migration and the decrease in defect binding energy, and this order is reversed in pure metals (such as Ni, W). Therefore, at 500 °C irradiation, small dislocations in the damage attenuation region of CoCrFeMnNi HEAs were dissociated before migrating to deeper regions, thereby resulting in the depth of dislocation distribution smaller than the stopping and range of ions in matter-calculated damage stopping depth, unlike the phenomenon in pure metals where dislocations migrated to regions exceeding the calculated depth. In addition, the dislocation density of CoCrFeMnNi HEAs decreased significantly due to the promotion of dissociation and merging of dislocations by elevated temperatures, and the hardening after 500 °C irradiation was less than that after room temperature irradiation. [ABSTRACT FROM AUTHOR]

We have studied the dielectric, structural, and vibrational properties of 0.95NaNbO3–0.05(Na0.50Bi0.50)TiO3 (05NBT) solid solution belonging to the NN–NBT family that possess efficient power functionality and large electro-strain. We found that the magnitude of dielectric permittivity increases with temperature and shows diffuse peak anomalies at various temperatures. Detailed analyses of temperature-dependent neutron diffraction patterns revealed that the sample has the ideal cubic perovskite structure above 650 °C. On cooling, it undergoes a series of structural phase transitions from cubic to orthorhombic phases due to condensation of various lattice instabilities. The amplitude of antiferrodistortive distortion mode analysis showed that the value of primary distortive mode decreases on heating and, finally, diminishes at the phase transition temperatures. The displacement patterns corresponding to various lattice instabilities responsible for this structural phase transition are identified. Raman spectra exhibit noticeable changes in the relative intensities between the peaks as well as broadening, merging, and disappearance of certain peaks on heating. The symmetrical and asymmetrical stretching modes (ν1 and ν2) of BO6 octahedra exhibit opposite behavior with temperature while the bending modes merge into a single broad band. This provides clear evidence of local structural changes in the system. [ABSTRACT FROM AUTHOR]

A comparison is made between three simple approximate formulas for the configurational adiabat (i.e., constant excess entropy, sex) lines in a Lennard-Jones (LJ) fluid, one of which is an analytic formula based on a harmonic approximation, which was derived by Heyes et al. [J. Chem. Phys. 159, 224504 (2023)] (analytic isomorph line, AIL). Another is where the density is normalized by the freezing density at that temperature (freezing isomorph line, FIL). It is found that the AIL formula and the average of the freezing density and the melting density ("FMIL") are configurational adiabats at all densities essentially down to the liquid–vapor binodal. The FIL approximation departs from a configurational adiabat in the vicinity of the liquid–vapor binodal close to the freezing line. The self-diffusion coefficient, D, shear viscosity, ηs, and thermal conductivity, λ, in macroscopic reduced units are essentially constant along the AIL and FMIL at all fluid densities and temperatures, but departures from this trend are found along the FIL at high liquid state densities near the liquid–vapor binodal. This supports growing evidence that for simple model systems with no or few internal degrees of freedom, isodynes are lines of constant excess entropy. It is shown that for the LJ fluid, ηs and D can be predicted accurately by an essentially analytic procedure from the high temperature limiting inverse power fluid values (apart from at very low densities), and this is demonstrated quite well also for the experimental argon viscosity. [ABSTRACT FROM AUTHOR]

The boson peak in the terahertz vibrational spectrum carries information about nano-heterogeneities in the shear modulus in glass formers. Its evolution upon heating or cooling in a supercooled liquid state may shed light on the temperature dependence of heterogeneities. For this purpose, an analysis of the light scattering spectra of supercooled glycerol in the spectral range of the boson peak and fast relaxation was carried out and the parameters of the boson peak in the temperature range 180–330 K were determined. The temperature dependent frequency of the boson peak was then expressed in terms of the mean-square amplitude of the shear modulus fluctuations. This was done using the heterogeneous elasticity theory in combination with the perturbation theory on small fluctuations and Ioffe–Regel criterion for transverse vibrations in glass formers. The contribution of structural relaxation effects to phonon damping becomes significant with increasing temperature. It is shown here that structural relaxation largely determines the temperature dependence of the mean-square fluctuations of the shear modulus at high temperatures. By solving the inverse problem, the temperature dependence of shear modulus fluctuations was obtained. It shows a rapid decrease above ∼250 K with a linear extrapolation going to zero at the so-called Arrhenius temperature TA = 350 K. Comparison with literature data on the Landau–Placzek ratio shows that they have a similar temperature dependence at T < TA, which is explained by the appearance of nanometer scale spatial heterogeneities below TA. This is confirmed by the temperature dependence of the amplitude of the boson peak. [ABSTRACT FROM AUTHOR]

ReaxFF reactive molecular dynamics has significantly advanced the exploration of chemical reaction mechanisms in complex systems. However, it faces several challenges: (1) the prevalent use of excessively high temperatures (>2000 K), (2) a time scale considerably shorter than the experimental timeframes (nanoseconds vs seconds), and (3) the constraining impact of dimensionality growth due to collective variables on the expansiveness of research systems. To overcome these issues, we introduced Parallel Collective Variable-Driven Adaptive Accelerated Reaction Molecular Dynamics (PCVR), which integrates metadynamics with ReaxFF. This method incorporates bond distortion based on each bond type for customized Collective Variable (CV) parameterization, facilitating independent parallel acceleration. Simultaneously, the sampling was confined to fixed cutoff ranges for distinct bond distortions, effectively overcoming the challenge of the CV dimensionality explosion. This extension enhances the applicability of ReaxFF to non-strongly coupled systems with numerous reaction energy barriers and mitigates the system size limitations. Using accelerated reactive molecular dynamics, the oxidation of ester-based oil was simulated with 31 808 atoms at 500 K for 64 s. This achieved 61% efficiency compared to the original ReaxFF and was ∼37 times faster than previous methods. Unlike ReaxFF's high-temperature constraints, PCVR accurately reveals the pivotal role of oxygen in ester oxidation at industrial temperatures, producing polymers consistent with the sludge formation observed in ester degradation experiments. This method promises to advance reactive molecular dynamics by enabling simulations at lower temperatures, extending to second-level timescales, and accommodating systems with millions of atoms. [ABSTRACT FROM AUTHOR]

One of the key features of high entropy alloys is their severe local lattice distortions, which can lead to beneficial and unusual combinations of mechanical properties. Most reported high entropy alloys (HEAs) are made of size- and chemically similar elements, but if including a component with a distinct size difference was possible, further increase in distortions could be foreseen. However, such additions have typically been disregarded as such alloys are thought to be unmixable. Here, we predict the possibility of mixing such large elements into well-studied HEAs with the help of high or moderate pressure. Miscibility of three large elements in two alloy systems has been studied: Mg/Zr addition in CoCrFeMnNi alloy and Pb addition in MoNbTaTiV alloy. These new compositions are metastable at ambient conditions but can be stabilized with high pressures and probably quenched to ambient with suitable temperature–pressure protocols. We predict that some of the promising candidates can be thermodynamically stabilized at 15–20 GPa, or even lower pressures at elevated temperatures. If synthesized and quenched to ambient conditions, these metastable HEAs would possess ultra-large lattice distortions. [ABSTRACT FROM AUTHOR]

Molybdenum (Mo) is a strategic metal for the manufacture of aerospace equipment, satellite components, and vehicle armor. Thus, understanding its behaviors under harsh conditions like shock compression is crucial for its practical utilization. Through molecular dynamic simulations, we have explored the mechanical responses and microstructural evolutions of nano-polycrystalline (NPC) Mo under different shock intensities, with grain sizes ranging from 5 to 33 nm. Our study reveals that grain size considerably influences the Hugoniot data and waveform of NPC Mo. NPC Mo with a smaller grain size exhibits higher compressibility and lower Hugoniot shear stress. As the grain size increases, the presence of a double-wave structure becomes more pronounced. Additionally, with the increase in shock intensity, there is a reduction in the shock front width. Significantly, when the shock stress ranges from approximately 60 to 100 GPa, twinning structures are detected in samples with grain sizes ranging from 10 to 33 nm. Moreover, the elevated temperature behind the shock wave further promotes detwinning reactions. When the shock stresses exceed 100 GPa, twinning–detwinning as well as amorphization-recrystallization become the predominant deformation mechanisms, almost unaffected by grain size. As the shock stress exceeds 250 GPa, the atoms in the samples become completely disordered. These findings provide new insights into the mechanical responses as well as the microstructural evolutions of NPC Mo under shock compression. [ABSTRACT FROM AUTHOR]

The multiferroic Y-type hexaferrites BaxSr2−xMe2Fe12−yAlyO22 (Me = Zn2+, Co2+, Mg2+, etc.) have attracted much attention due to their giant magnetoelectric (ME) effect up to room temperature and low modulated magnetic field by the chemical doping control of the complex magnetic phases. However, the research of substitution between the Me ions is rare. As doping at the Me ion site can combine the advantages of both, e.g., higher magnetic ordering temperature in Co2 and stronger ME coefficient in Mg2 Y-type hexaferrites, herein, we report the stability and switching of magnetoelectric states in the Y-type hexaferrites Ba0.5Sr1.5CoMgFe11AlO22 single crystals. Our results demonstrate that substituting half of the Mg2+ with Co2+ enhances the transition temperature of the alternating longitudinal conical phase to proper screw spin order up to room temperature compared to those Mg2 Y-type hexaferrites. Simultaneous occurrence of in-plane and out-of-plane ferroelectric polarization is observed, alongside comparable spontaneous magnetization. It was found that the in-plane spin-driven polarization can be reversible below 50 K with a substantial ME coefficient α = −8000 ps/m but becomes irreversible at 100 K. This reversal in the sign of the ME coefficient signifies the transition between two distinct ME states at high temperature. The reversibility and irreversibility of spin-induced polarization are discussed within the framework of free energy based on the ferroelectric phase, which prevail in numerous Y-type hexaferrites. Our results provide insights into understanding the role of the Me ions in the magnetoelectric coupling in Y-type hexaferrites. [ABSTRACT FROM AUTHOR]

The multiferroic Y-type hexaferrites BaxSr2−xMe2Fe12−yAlyO22 (Me = Zn2+, Co2+, Mg2+, etc.) have attracted much attention due to their giant magnetoelectric (ME) effect up to room temperature and low modulated magnetic field by the chemical doping control of the complex magnetic phases. However, the research of substitution between the Me ions is rare. As doping at the Me ion site can combine the advantages of both, e.g., higher magnetic ordering temperature in Co2 and stronger ME coefficient in Mg2 Y-type hexaferrites, herein, we report the stability and switching of magnetoelectric states in the Y-type hexaferrites Ba0.5Sr1.5CoMgFe11AlO22 single crystals. Our results demonstrate that substituting half of the Mg2+ with Co2+ enhances the transition temperature of the alternating longitudinal conical phase to proper screw spin order up to room temperature compared to those Mg2 Y-type hexaferrites. Simultaneous occurrence of in-plane and out-of-plane ferroelectric polarization is observed, alongside comparable spontaneous magnetization. It was found that the in-plane spin-driven polarization can be reversible below 50 K with a substantial ME coefficient α = −8000 ps/m but becomes irreversible at 100 K. This reversal in the sign of the ME coefficient signifies the transition between two distinct ME states at high temperature. The reversibility and irreversibility of spin-induced polarization are discussed within the framework of free energy based on the ferroelectric phase, which prevail in numerous Y-type hexaferrites. Our results provide insights into understanding the role of the Me ions in the magnetoelectric coupling in Y-type hexaferrites. [ABSTRACT FROM AUTHOR]

We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quantum rates are calculated using the numerically exact multi-configuration time-dependent Hartree method, as well as the approximate ring-polymer molecular dynamics (RPMD), ring-polymer instanton methods, and classical molecular dynamics. By conducting simulations across a wide range of temperatures and friction strengths, we can identify the various regimes that govern the reactive dynamics. At high temperatures, in addition to the spatial-diffusion and energy-diffusion regimes predicted by Kramer's rate theory, a (coherent) tunneling-dominated regime is identified at low friction. At low temperatures, incoherent tunneling dominates most of Kramer's curve, except at very low friction, when coherent tunneling becomes dominant. Unlike in classical mechanics, the bath's influence changes the equilibrium time-independent properties of the system, leading to a complex interplay between spatially dependent friction and nuclear quantum effects even at high temperatures. More specifically, a realistic friction profile can lead to an increase (or decrease) of the quantum (classical) rates with friction within the spatial-diffusion regime, showing that classical and quantum rates display qualitatively different behaviors. Except at very low frictions, we find that RPMD captures most of the quantum effects in the thermal reaction rates. [ABSTRACT FROM AUTHOR]

We present the ab initio thermoelastic properties of body-centered cubic molybdenum under extreme conditions obtained within the quasi-harmonic approximation including both the vibrational and electronic thermal excitation contributions to the free energy. The quasi-harmonic temperature-dependent elastic constants are calculated and compared with existing experiments and with the quasi-static approximation. We find that the quasi-harmonic approximation allows for a much better interpretation of the experimental data, confirming the trend found previously in other metals. Using the Voigt–Reuss–Hill average, we predict the compressional and shear sound velocities of polycrystalline molybdenum as a function of pressure for several temperatures, which might be accessible in experiments. [ABSTRACT FROM AUTHOR]

The temperature-induced phase and morphology changes of a thin layer sandwiched between two substrates which it partially wets are investigated using transmission electron microscopy, scanning electron microscopy, and x-ray scattering techniques. For this, SiC wafers were bonded with Si layers of various thicknesses and annealed at temperatures below and above the Si melting point. Below the melting point of Si, solid-state dewetting occurs. It starts with the heterogeneous nucleation of pits at the Si/SiC interfaces and progresses to their partial transformation into voids crossing the whole film. The further growth of voids is accompanied with an increase in the Si film thickness. Final equilibrium is shown to be impacted by Si crystallographic state evolution. Above the Si melting temperature, liquid Si drives SiC interfaces step bunching. When high steps and large terraces are formed over the two SiC surfaces, Si is shown to be trapped within quasi-closed pockets. Eventually, the interface locally closes around these Si inclusions with the creation of SiC/SiC direct contacts. The influence of both annealing temperatures and Si film thickness on all these processes is discussed. [ABSTRACT FROM AUTHOR]

We have investigated pressure-induced amorphization (PIA) of an alcohol clathrate hydrate (CH) of cubic structure type I (sI) in the presence of NH4F utilizing dilatometry and x-ray powder diffraction. PIA occurs at 0.98 GPa at 77 K, which is at a much lower pressure than for other CHs of the same structure type. The amorphized CH also shows remarkable resistance against crystallization upon decompression. While amorphized sI CHs could not be recovered previously at all, this is possible in the present case. By contrast to other CHs, the recovery of the amorphized CHs to ambient pressure does not even require a high-pressure annealing step, where recovery without any loss of amorphicity is possible at 120 K and below. Furthermore, PIA is accessible upon compression at unusually high temperatures of up to 140 K, where it reaches the highest degree of amorphicity. Molecular dynamics simulations confirm that polar alcoholic guests, as opposed to non-polar guests, induce cage deformation at lower pressure. The substitution of NH4F into the host-lattice stabilizes the collapsed state more than the crystalline state, thereby enhancing the collapse kinetics and lowering the pressure of collapse. [ABSTRACT FROM AUTHOR]

Polymer dielectrics with excellent capacitive performance are urgently needed in advanced electrical and electronic systems. However, due to the dramatic increase in the conduction loss, the energy density and efficiency of polymers degrade severely at elevated temperatures, limiting their application in harsh environments up to 150 °C. Herein, an all-organic polyurea (PU)/polyetherimide (PEI) blend film is designed to prepare high-temperature polymer dielectric. It is found that carrier traps can be introduced by blending, and the hydrogen bond between PU and PEI increases the trap depth, leading to suppressed leakage current and enhanced breakdown strength, thus improving the energy storage performance. PU/30%PEI exhibits a high discharged energy density of ∼3.74 J/cm3 with an efficiency higher than 90% at 150 °C, which is 78% and 70% higher than pristine PU and PEI, respectively. This work provides a facile strategy to improve the energy storage performance of polymer dielectrics by introducing deep traps through blending. [ABSTRACT FROM AUTHOR]

[001]-textured 0.4P(Mg1/3Nb2/3)O3-0.25PbZrO3-0.35PbTiO3-0.5%MnO2 (Mn-PMN-PZT) ceramics were fabricated by templated grain growth using 2 vol. % BaTiO3 in this paper. Full matrices of dielectric (ɛij), elastic (sij, cij), and piezoelectric (dij) parameters were obtained by the resonance–antiresonance method. The dielectric constant ɛ33T of textured ceramics reaches 2600, which is four times that of random ceramics. Textured Mn-PMN-PZT ceramics exhibit high d33 = 984 pC/N and high k33 = 0.89, which is much larger than d33 = 223 pC/N and k33 = 0.70 of random ceramics. However, ɛ11T of ceramics decreases by about 30% after texturing, and the corresponding shear coupling coefficient k15 also decreases from 0.66 to 0.44, which may be due to the reduction in the angle between spontaneous polarization and transverse direction. Furthermore, the temperature stability of the textured ceramics was evaluated as well. The phase transition temperature TR−T was determined by the impedance method to be 120 °C. The textured Mn-PMN-PZT ceramic shows high temperature stability, which is better than PMN-PT. [ABSTRACT FROM AUTHOR]

Pinning particles at the equilibrium configuration of the liquid is expected not to affect the structure and any property that depends on the structure while slowing down the dynamics. This leads to a breakdown of the structure dynamics correlation. Here, we calculate two structural quantities: the pair excess entropy, S2, and the mean field caging potential, the inverse of which is our structural order parameter (SOP). We show that when the pinned particles are treated the same way as the mobile particles, both S2 and SOP of the mobile particles remain the same as those of the unpinned system, and the structure dynamics correlation decreases with an increase in pinning density, "c." However, when we treat the pinned particles as a different species, even if we consider that the structure does not change, the expression of S2 and SOP changes. The microscopic expressions show that the interaction between a pinned particle and a mobile particle affects S2 and SOP more than the interaction between two mobile particles. We show that a similar effect is also present in the calculation of the excess entropy and is the primary reason for the well-known vanishing of the configurational entropy at high temperatures. We further show that, contrary to the common belief, the pinning process does change the structure. When these two effects are considered, both S2 and SOP decrease with an increase in "c," and the correlation between the structural parameters and the dynamics continues even for higher values of "c." [ABSTRACT FROM AUTHOR]

This work outlines conditions suitable for the heteroepitaxial growth of Cr2O3(0001) films (1.5–20 nm thick) on a Ru(0001)-terminated substrate. Optimized growth is achieved by sputter deposition of Cr within a 4 mTorr Ar/O2 20% ambient at Ru temperatures ranging from 450 to 600 °C. The Cr2O3 film adopts a 30° rotated honeycomb configuration with respect to the underlying Ru(0001) substrate and exhibits a hexagonal lattice parameter consistent with that for bulk Cr2O3(0001). Heating to 700 °C within the same environment during film preparation leads to Ru oxidation. Exposure to temperatures at or above 400 °C in a vacuum, Ar, or Ar/H2 3% leads to chromia film degradation characterized by increased Ru 3d XPS intensity coupled with concomitant Cr 2p and O 1s peak attenuations when compared to data collected from unannealed films. An ill-defined but hexagonally well-ordered RuxCryOz surface structure is noted after heating the film in this manner. Heating within a wet Ar/H2 3% environment preserves the Cr2O3(0001)/Ru(0001) heterolayer structure to temperatures of at least 950 °C. Heating an Ru–Cr2O3–Ru heterostacked film to 950 °C within this environment is shown by cross-sectional scanning/transmission electron microscopy (S/TEM) to provide clear evidence of retained epitaxial bicrystalline oxide interlayer structure, interlayer immiscibility, and epitaxial registry between the top and bottom Ru layers. Subtle effects marked by O enrichment and O 1s and Cr 2p shifts to increased binding energies are noted by XPS in the near-Ru regions of Cr2O3(0001)/Ru(0001) and Ru(0001)/Cr2O3(0001)/Ru(0001) films after annealing to different temperatures in different sets of environmental conditions. [ABSTRACT FROM AUTHOR]

Finite-temperature calculations are relevant for rationalizing material properties, yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many explicit first-principles calculations, tight-binding and machine-learning models for the electronic structure emerged as promising alternatives, but transferability of such methods to elevated temperatures in a data-efficient way remains a great challenge. In this work, we suggest a tight-binding model for efficient and accurate calculations of temperature-dependent properties of semiconductors. Our approach utilizes physics-informed modeling of the electronic structure in the form of hybrid-orbital basis functions and numerically integrating atomic orbitals for the distance dependence of matrix elements. We show that these design choices lead to a tight-binding model with a minimal amount of parameters that are straightforwardly optimized using density functional theory or alternative electronic-structure methods. The temperature transferability of our model is tested by applying it to existing molecular-dynamics trajectories without explicitly fitting temperature-dependent data and comparison with density functional theory. We utilize it together with machine-learning molecular dynamics and hybrid density functional theory for the prototypical semiconductor gallium arsenide. We find that including the effects of thermal expansion on the onsite terms of the tight-binding model is important in order to accurately describe electronic properties at elevated temperatures in comparison with experiment. [ABSTRACT FROM AUTHOR]

We present a detailed computational study on the temperature effect of the dynamics and the interfacial width of unentangled cis-1,4 polybutadiene linear chains confined between strongly attractive alumina layers via long, several μs, atomistic molecular dynamics simulations for a wide range of temperatures (143–473 K). We examine the spatial gradient of the translational segmental dynamics and of an effective local glass temperature ( T g L ). The latter is found to be much higher than the bulk Tg for the adsorbed layer. It gradually reduces to the bulk Tg at about 2 nm away from the substrate. For distant regions (more than ≈ 1.2 n m), a bulk-like behavior is observed; relaxation times follow a typical Vogel–Fulcher–Tammann dependence for temperatures higher than Tg and an Arrhenius dependence for temperatures below the bulk Tg. On the contrary, the polymer chains at the vicinity of the substrate follow piecewise Arrhenius processes. For temperatures below about the adsorbed layer's T g L , the translational dynamics follows a bulk-like (same activation energy) Arrhenius process. At higher temperatures, there is a low activation energy Arrhenius process, caused by high interfacial friction forces. Finally, we compute the interfacial width, based on both structural and dynamical definitions, as a function of temperature. The absolute value of the interfacial width depends on the actual definition, but, regardless, the qualitative behavior is consistent. The interfacial width peaks around the bulk Tg and contracts for lower and higher temperatures. At bulk Tg, the estimated length of the interfacial width, computed via the various definitions, ranges between 1.0 and 2.7 nm. [ABSTRACT FROM AUTHOR]

Palladium is one of the most important technological materials, yet its phase diagram remains poorly understood. At ambient conditions, its solid phase is face-centered cubic (fcc). However, another solid phase of Pd, body-centered cubic (bcc), was very recently predicted in two independent theoretical studies to occur at high pressures and temperatures. In this work, we report an experimental study on the room-temperature equation of state (EOS) of Pd to a pressure of 80 GPa, as well as a theoretical study on the phase diagram of Pd including both fcc-Pd and bcc-Pd. Our theoretical approach consists in ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid–solid phase transition boundaries. We obtain the melting curves of both fcc-Pd and bcc-Pd and an equation for the fcc–bcc solid–solid phase transition boundary as well as the thermal EOS of Pd which is in agreement with experimental data and QMD simulations. We uncover the presence of another solid phase of Pd on its phase diagram, namely, random hexagonal close-packed (rhcp), and estimate the location of the rhcp-bcc solid–solid phase transition boundary and the rhcp–fcc–bcc triple point. We also discuss the topological similarity of the phase diagrams of palladium and silver, the neighbor of Pd in the periodic table. We argue that Pd is a reliable standard for shock-compression studies and present the analytic model of its principal Hugoniot in a wide pressure range. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) intrinsic ferromagnetic (FM) materials are promising candidates for fabricating next generation high-performance spintronic devices. However, all experimentally verified 2D FM semiconductors have Curie temperature (Tc) far below room temperature, which hinders their practical applications. Based on first-principles calculations, a stable and previously undiscovered 2D CrGaS3 structure is predicted, which is a semiconductor with an indirect bandgap of 1.99 eV and displays out-of-plane magnetic anisotropy. More importantly, it exhibits high-temperature ferromagnetism, with Tc ranging between 520 and 814 K. The high Tc is attributed to the presence of both direct-exchange and super-exchange interactions that are ferromagnetic, along with the eg-px/py-eg super exchange having a zero virtual exchange gap. Furthermore, it has been observed that the magnetic anisotropy can be tuned by external strain. These findings indicate its potential as a promising candidate for the rapid development of 2D spintronic applications. [ABSTRACT FROM AUTHOR]

Measurement of high-temperature physical properties at microwave frequency is important to interpret the heating behavior of NiO observed in the author's previous studies. In this study, the impedance (4 Hz–5 MHz) and permittivity [at the microwave frequency (2.45 GHz)] of NiO powder particles were measured from room temperature (RT) to 800 °C. At high frequency above 100 kHz, the conductivity is almost independent of temperature up to a certain temperature (Ti). Above Ti, the conductivity showed a strong positive dependence on the temperature. In this region, the apparent activation energy is determined to be 0.51 eV, which is close to that of the previously reported large polaron transport mechanism (band-like conduction). It was also shown that the conductivity increased linearly with frequency and that a dielectric conductivity relation (σ = ωε″) holds, which is different from the hopping mechanism of the small polaron. Considering these results, it was understood that the temperature increase occurred preferentially in the microwave E-field. The slow increase from the room temperature is due to a small but finite dielectric loss at room temperature, and because of the low conductivity, induction current is not effectively generated in the H-field. On the other hand, after a certain time, the temperature rises to reach the large temperature-dependent conductivity, and then, a significant temperature rise occurs. [ABSTRACT FROM AUTHOR]

Single phase, polycrystalline perovskite oxide SrVO3, with its intrinsic low effective work function and facile synthesis process, is a promising thermionic electron emitter cathode candidate, in which previous works have shown evidence of an effective work function as low as 2.3 eV. In this work, we study the vacuum activation process of SrVO3 and find that it has promising emission stability over 15 days of continuous high temperature operation. We find that SrVO3 shows surface Sr and O segregation during its operation, which we hypothesize is needed to create a positive surface dipole, leading to a low effective work function. Emission repeatability from cyclic heating and cooling suggests the promising stability of the low effective work function surface, and additional observations of drift-free emission during 1 h of continuous emission testing at high temperature further demonstrate its excellent performance stability. This assessment of the emission stability over time and the interplay of evolving surface chemistry with emission behavior are necessary for understanding how best to prepare, process, and operate SrVO3 cathodes. [ABSTRACT FROM AUTHOR]

Recently, Chiloyan et al. [Appl. Phys. Lett. 116, 163102 (2020)] have reported that phonon transport could exceed bulk heat conduction if low-frequency phonons with long mean free path (MFP) remain in the nonthermal regime in silicon. To gain a better understanding of their findings, we investigated the effects of temperature-induced anharmonicity on both Landau–Rumer damping and Akhiezer damping, including polarization. To do this, we follow a rigorous procedure for calculating the Akhiezer model and use phonon kinetic theory based on the Boltzmann transport equation. Consequently, we find that in the Akhiezer regime, the longitudinal acoustic phonon modes (LA) are strongly suppressed by phonon anharmonicity compared to the transverse acoustic phonon modes. Therefore, the low-frequency phonons with a long MFP of LA can help to exceed bulk heat conduction if they remain in the regime of nonthermal phonon transport where there are no appreciable scatterings with other phonons. It is also shown that Akhiezer damping eliminates thermal conductivity by 16.8% at 500 K, which is higher than the observed reduction (12.6%) at 300 K in silicon, uncovering a novel regime where the Akhiezer damping, previously deemed insignificant in the thermal conduction of bulk silicon, becomes crucial. [ABSTRACT FROM AUTHOR]

This work investigates exciton localization and dynamics in semiconductor GaNAsP nanowires (NWs) with varying nitrogen concentrations. Through detailed time-resolved photoluminescence studies, we identify a nitrogen composition-dependent difference in exciton transfer between localized states formed due to alloy disorder. With [N] = 0.1%, the localized states exhibit cluster-like, non-interacting behavior, whereas at [N] = 1.1%, a continuous band of localized states is observed. Additionally, the phosphorous incorporation in the NWs appears to enhance the exciton spatial confinement compared to behaviors observed in phosphorous-free GaNAs NWs, emphasizing the role of the alloy composition in the nature of exciton localization. Temperature is highlighted as a significant factor affecting exciton mobility, enabling efficient transfer between the localized states at higher temperatures. This, in turn, influences exciton lifetimes. Our findings, therefore, shed light on the nature of exciton dynamics in GaNAsP NWs, enriching our understanding of these materials and paving the way for their applications in optoelectronics. [ABSTRACT FROM AUTHOR]

Two-dimensional magnetic materials have been increasingly studied and discussed in the field of spintronics due to their unique electronic properties, high spin polarizability, and a variety of magnetic properties. In this paper, we report a new two-dimensional bilayer hexagonal monolayer material bilayer hexagonal structure (BHS)-CrN2 by first-principles calculations. The BHS-CrN2 nanosheet is an intrinsic ferromagnetic semiconductor material, and the Curie temperature obtained by Monte Carlo simulation is 343 K. The absence of a significant imaginary frequency in the phonon spectrum indicates the dynamic stability of BHS-CrN2. After ab initio molecular dynamics simulation, the supercell of BHS-CrN2 remains a complete structure, indicating its thermal stability. The calculated elastic moduli satisfy the Born–Huang criterion, indicating that the BHS-CrN2 system has good mechanical stability. Interestingly, the compressive strain and O atom doping can transform the electronic structure of BHS-CrN2 from a semiconductor to a half-metal, and the Curie temperature of BHS-CrN2 can be further increased to 1059 K when a 5% tensile strain is applied. Furthermore, the BHS-CrN2 in the ferromagnetic state shows a significant in-plane magnetic anisotropy energy of 0.01 meV per Cr, and the CrP2 and CrAs2 show a large out-of-plane magnetic anisotropy energy of 0.207 and 0.988 meV per Cr, respectively. The results show that the intrinsic ferromagnetic semiconductor BHS-CrN2 has good stability, high Curie temperature, and tunable magnetic properties, which is a promising material for room-temperature spintronic devices. [ABSTRACT FROM AUTHOR]

Many methods to accelerate sampling of molecular configurations are based on the idea that temperature can be used to accelerate rare transitions. These methods typically compute equilibrium properties at a target temperature using reweighting or through Monte Carlo exchanges between replicas at higher temperatures. A recent paper [G. M. Rotskoff and E. Vanden-Eijnden, Phys. Rev. Lett. 122, 150602 (2019)] demonstrated that accurate equilibrium densities of states can also be computed through a nonequilibrium "quench" process, where sampling is performed at a higher temperature to encourage rapid mixing and then quenched to lower energy states with dissipative dynamics. Here, we provide an implementation of the quench dynamics in LAMMPS and evaluate a new formulation of nonequilibrium estimators for the computation of partition functions or free energy surfaces (FESs) of molecular systems. We show that the method is exact for a minimal model of N-independent harmonic springs and use these analytical results to develop heuristics for the amount of quenching required to obtain accurate sampling. We then test the quench approach on alanine dipeptide, where we show that it gives an FES that is accurate near the most stable configurations using the quench approach but disagrees with a reference umbrella sampling calculation in high FE regions. We then show that combining quenching with umbrella sampling allows the efficient calculation of the free energy in all regions. Moreover, by using this combined scheme, we obtain the FES across a range of temperatures at no additional cost, making it much more efficient than standard umbrella sampling if this information is required. Finally, we discuss how this approach can be extended to solute tempering and demonstrate that it is highly accurate for the case of solvated alanine dipeptide without any additional modifications. [ABSTRACT FROM AUTHOR]

We report temperature-dependent hot carrier dynamics in liquid-phase epitaxy-grown GaSb1−xBix epilayers with dilute amounts of Bi (x ≾ 0.4%). Degenerate pump–probe (λ = 800 nm) transient reflectivity (PPTR) was used to investigate the carrier dynamics in the epilayers. The PPTR signal consists of two transient processes (fast and slow) at all temperatures for all epilayers. The fast, hot carrier relaxation time, which is attributed to the combined effect of intervalley scattering and thermalization of carriers below cryogenic temperatures (<100 K), is observed to increase with an increase in temperature (≈0.8–2 ps at 6.6 K and ≈4–5 ps at 300 K). However, at higher temperatures (>100 K), the interband CHSH-Auger recombination process affects the band-to-band recombination, leading to an increase in the slower decay time. The findings offer crucial insights for optimizing GaSbBi for hot carrier solar cell applications. [ABSTRACT FROM AUTHOR]

The role of threading dislocations in the intrinsic degradation of lateral GaN devices during high reverse bias stress tests (RBSTs) is largely unknown. We now present the results on lateral p-GaN/AlGaN/2DEG heterojunctions with a width of 200 μm in GaN-on-Si. A time-dependent permanent degradation of the heterojunction under high reverse bias and elevated temperatures can be observed, ultimately leading to a hard breakdown and device destruction. By using an integrated series p-GaN resistor, the device is protected from destruction and, consequently, the influence of dislocations on the degradation mechanism could be studied. Localization by emission microscopy could show that the transient current increase during a RBST is the result of the creation of a limited amount of highly localized leakage paths along the whole device width. We could establish a 1:1 correlation of leakage sites with a structural material degradation within the AlGaN barrier for nine individual positions on two different devices by planar transmission electron microscopy analysis. To unambiguously show whether dislocations in GaN-on-Si even should be considered a potential trigger for the RBST degradation in lateral heterojunctions, a combined planar and cross-sectional lamella approach was used for the first time for larger devices. This enabled the visualization of the three-dimensional propagation path of the dislocations close to the degradation sites. It was found that there is no statistically significant link between the material degradation and pre-existing dislocations. Our findings offer new insights into the GaN-on-Si material system, upon which upcoming power technologies are built upon. [ABSTRACT FROM AUTHOR]

Annealing Mg-implanted homoepitaxial GaN at temperatures above 1400 °C eliminates the formation of inversion domains and leads to improved dopant activation efficiency. Extended defects, in the form of inversion domains, contain electrically inactive Mg after post-implantation annealing at temperatures as high as 1300 °C (one GPa N2 overpressure), which results in a low dopant activation efficiency. Triple-axis x-ray data reveal that implant-induced strain is fully relieved after annealing at 1300 °C for 10 min, indicating that strain-inducing point defects formed during implantation have reconfigured and inversion domains are formed. However, annealing at temperatures of 1400–1500 °C (one GPa N2 overpressure) eliminates the presence of the inversion domains. While residual defects, such as dislocation loops, still exist after annealing at and above 1400 °C, chemical analysis at multiple dislocation loops shows no sign of Mg segregation. Meanwhile, an overall decreasing trend in the dislocation loop density is observed after annealing at the higher temperatures and longer times. Additionally, once inversion domains are formed and the samples are cooled to room temperature, they are shown to dissolve with subsequent annealing above 1400 °C. While such defects have been observed before, the important finding that such defects can be dissolved with a short, higher temperature step is key. Earlier work [Breckenridge et al., J. Appl. Phys. Lett. 118, 022101 (2021)] addressing electrical measurements of these types of samples showed that annealing at 1400 °C leads to a dopant activation efficiency that is an order of magnitude higher than that observed at 1300 °C. This work complements earlier work by identifying the inversion domains, which incorporate Mg, and points to the benefits, in terms of defect density and p-type dopant activation, of using higher temperature (>1400 °C) annealing cycles to activate Mg in GaN, even if the Mg-containing inversion domains had been formed during lower temperature annealing. [ABSTRACT FROM AUTHOR]

The phenomenon of exchange bias has been extensively studied within crystalline materials, encompassing a broad spectrum from nanoparticles to thin-film systems. Nonetheless, exchange bias in amorphous alloys has remained a relatively unexplored domain, primarily owing to their inherently uniform disordered atomic structure and lacking grain boundaries. In this study, we present a unique instance of exchange bias observed in Fe–B–Nb amorphous thin films, offering insights into its origins intertwined with the system's spin-glass-like behavior at lower temperatures. The quantification of exchange bias was accomplished through a meticulous analysis of magnetic reversal behaviors in the liquid-helium temperature range, employing a zero-field cooling approach from various initial remanent magnetization states (±MR). At reduced temperatures, the appearance of asymmetric hysteresis, a hallmark of negative exchange bias, undergoes a transformation into symmetric hysteresis loops at elevated temperatures, underscoring the intimate connection between exchange-bias and dynamic magnetic states. Further investigations into the magnetic thermal evolution under varying probe fields reveal the system's transition into a spin-glass-like state at low temperatures. We attribute the origin of this unconventional exchange bias to the intricate exchange interactions within the spin-glass-like regions that manifest at the interfaces among highly disordered Fe-nuclei. The formation of Fe-nuclei agglomerates at the sub-nanometer scale is attributed to the alloy's limited glass-forming ability and the nature of the thin-film fabrication process. We propose that this distinctive form of exchange bias represents a novel characteristic of amorphous thin films. [ABSTRACT FROM AUTHOR]

Henchman's approximate harmonic model of liquids is extended to predict the thermodynamic behavior along lines of constant excess entropy ("isomorphs") in the liquid and supercritical fluid regimes of the Lennard-Jones (LJ) potential phase diagram. Simple analytic expressions based on harmonic cell models of fluids are derived for the isomorph lines, one accurate version of which only requires as input parameters the average repulsive and attractive parts of the potential energy per particle at a single reference state point on the isomorph. The new harmonic cell routes for generating the isomorph lines are compared with those predicted by the literature molecular dynamics (MD) methods, the small step MD method giving typically the best agreement over a wide density and temperature range. Four routes to calculate the excess entropy in the MD simulations are compared, which includes employing Henchman's formulation, Widom's particle insertion method, thermodynamic integration, and parameterized LJ equations of state. The thermodynamic integration method proves to be the most computationally efficient. The excess entropy is resolved into contributions from the repulsive and attractive parts of the potential. The repulsive and attractive components of the potential energy, excess Helmholtz free energy, and excess entropy along a fluid isomorph are predicted to vary as ∼T−1/2 in the high temperature limit by an extension of classical inverse power potential perturbation theory statistical mechanics, trends that are confirmed by the MD simulations. [ABSTRACT FROM AUTHOR]

The complex permeability and power losses are very important parameters for soft magnetic materials. In this paper, the temperature dependence of these two parameters is investigated for Mn–Zn ferrite. The Hopkinson peak was observed at 440 K below the Curie temperature (TC), and the domain-wall resonance peaks and the natural resonance peaks gradually move to lower frequencies until the Hopkinson temperature (TH). Further, the domain-wall resonance peaks from relaxation type to resonance type are observed by fitting the permeability spectrum, which is related to the reduction of the loss factor. In addition, the power losses were measured from 245 to 365 K and divided into hysteresis loss (Ph), eddy current loss (Pe), and excess loss (Pexc). Each loss contribution was discussed to be dependent on temperature. The results show that at high temperatures and high frequencies, the thermal superposition effect will cause an abnormal increase in excess loss. [ABSTRACT FROM AUTHOR]

We have studied the epitaxial growth of Si thin films on the Cd(0001) surface using low-temperature scanning tunneling microscopy. When deposited at low temperatures (100 K), Si atoms form dendritic islands with triangular shapes, indicating the existence of anisotropic edge diffusion in the process of Si film growth. After annealing to elevated temperatures, the triangular dendritic Si islands become hexagonal compact islands. Moreover, the 2D Si islands located on two different substrate terraces exhibit different heights due to the influence of quantum-well states in Cd(0001) films. Based on high-resolution scanning tunneling microscopy images, it is observed that the first, second, and third Si layers show the pseudomorphic 1 × 1 structure. In particular, the first and second layer islands reveal the opposite triangles, indicating the hexagonal close-packed stacking of Si atoms. These results provide important information for the growth of pristine Si films on metal substrates and the understanding of Si–metal interaction. [ABSTRACT FROM AUTHOR]

Transition state calculation is a critical technique to understand and predict versatile dynamical phenomena in solids. However, the transition state results obtained at 0 K are often utilized for the prediction or interpretation of dynamical processes at high temperatures, and the error bars of such an approximation are largely unknown. In this benchmark study, all the major temperature effects, including lattice expansion, lattice vibration, electron excitation, and band-edge shift, are evaluated with first-principles calculations for defect diffusion in solids. With the inclusion of these temperature effects, the notable discrepancies between theoretical predictions at 0 K and the experimental diffusivities at high temperatures are dramatically reduced. In particular, we find that lattice expansion and lattice vibration are the dominant factors lowering the defect formation energies and hopping barriers at high temperatures, but the electron excitation exhibits minor effects. In sharp contrast to typical assumptions, the attempt frequency with lattice expansion and vibration varies significantly with materials: several THz for aluminum bulk but surprisingly over 500 THz for 4H-SiC. For defects in semiconductors, the band-edge shift is also significant at high temperatures and plays a vital role in defect diffusion. We expect that this study would help accurately predict the dynamical processes at high temperatures. [ABSTRACT FROM AUTHOR]

Grain rotation caused by the movement of dislocations is a determinant factor for the mechanical behavior of metals. In general, the grain rotation may be mediated by grain boundary dislocations (GB-dis) and intragranular dislocations (In-dis), which are closely associated with grain size. Few works have investigated how grain size depends on grain rotation, and the competitive mechanism between GB-dis and In-dis remains unclear. The present work investigates the structural evolution and deformation of coarse-grained tungsten under high pressure. The results show that under high pressure, the nano-sized grains preferentially rotate with dislocation climbing in GBs. Under high pressure, In-dis migrate faster across coarse grains and are absorbed by GBs on the other side, resulting in grain rotation. Elevated temperature also facilitates the migration of In-dis to arrive GBs where they can be absorbed by GBs, thus promoting grain rotation. The theoretical results show that grain rotation occurs easily under high pressure and high temperature. With increasing grain size, the stress-induced rotation mechanism goes from being dominated by GB-dis to being dominated by In-dis migration. The competitive relationship between GB-dis and In-dis during grain rotation is elaborated, providing a new strategy for designing materials under high pressure. [ABSTRACT FROM AUTHOR]

Fine-grained nuclear graphite is one of the key structural materials for high temperature gas-cooled reactors as well as several Generation IV nuclear fission reactor designs. However, its deformation and fracture behaviours at elevated temperatures are not well understood. In light of this, the current study focused on investigating the flexural strength and fracture toughness of two fine-grained graphite (SNG623 and T220) using real-time X-ray computed micro-tomography imaging at room temperature, 750 °C and 1100 °C. Specifically, nonlinear-elastic fracture mechanics-based JR(Δa) R-curves at these temperatures were presented with evolution of damage and failure micro-mechanisms, local strain distributions and J-integral fracture analysis, purveying notable findings. Compared to the coarser-grained Gilsocarbon nuclear graphites used in the current UK Advanced Gas-cooled Reactors (AGRs), these modern fine-grained graphites display deficient fracture resistance in the form of far less stable crack growth prior to catastrophic fracture and reduced failure strain at 1100 °C. Moreover, their elevation in strength and toughness at high temperatures is remarkably lower than that of Gilsocarbon graphite. Based on in situ high-temperature Raman spectroscopy mapping, we believe that one of the major causes of this behaviour can be attributed to the smaller magnitude of ‘frozen-in’ residual stress relaxed at elevated temperatures compared with Gilsocarbon graphite.