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In recent years, much attention has been devoted to understanding the pathways of phase transition between two equilibrium condensed phases (such as liquids and solids). However, the microscopic pathways of transition involving non-equilibrium, non-diffusive amorphous (glassy) phases still remain poorly understood. In this work, we have employed computer simulations, persistence homology (a tool rooted in topological data analysis), and machine learning to probe the microscopic pathway of pressure-induced non-equilibrium transition between the low- and high-density amorphous (LDA and HDA, respectively) ice phases of the TIP4P/2005 and ST2 water models. Using persistence homology and machine learning, we introduced a new order parameter that unambiguously identifies the LDA- and HDA-like local environments. The LDA phase transitions continuously and collectively into the corresponding HDA phase via a pre-ordered intermediate phase during the isothermal compression. The local order parameter susceptibilities show a maximum near the transition pressure (P*)—suggesting maximum structural heterogeneities near P*. The HDA-like clusters are structurally ramified and spatially delocalized inside the LDA phase near the transition pressure. We also found manifestations of the first-order low-density to high-density liquid transition in the sharpness of the order parameter change during the LDA to HDA transition. We further investigated the (geometrical) structures and topologies of the LDA and HDA ices formed via different protocols and also studied the dependence of the (microscopic) pathway of phase transition on the protocol followed to prepare the initial LDA phase. Finally, the method adopted here to study the phase transition pathways is not restricted to the system under consideration and provides a robust way of probing phase transition pathways involving any two condensed phases at both equilibrium and out-of-equilibrium conditions. [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]

We report a theoretical investigation of temperature, size, and composition effects on the structural, energetic, and electronic properties of the (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (NCs) for n = 10, 18. Furthermore, we investigated the single O vacancy formation energy as a function of the geometric location within the NC. Our calculations are based on the combination of force-field molecular dynamics (MD) simulations and density functional theory calculations. We identified a phase transition from disordered to ordered structures for all NCs via MD simulations and structural analysis, e.g., radius changes, radial distribution function, common neighbor analysis, etc. The transition is sharp for La36Ce36O126, La20Ce20O70, and Ce72O144 due to the crystalline domains in the core and less abrupt for Ce40O80, La40O60, and La72O108. As expected, radius changes are abrupt at the transition temperature, as are morphological differences between NCs located below and above the transition temperature. We found a strong dependence on the O vacancy formation energy (Evac) and its location within the NCs. For example, for La40O60, Evac decreases almost linearly as the distance from the geometric center increases; however, the same trend was not observed for Ce40O80, while there are large deviations from the linear trend for La20Ce20O70. Evac has smaller values for Ce40O80 and higher values for La40O60, that is, almost three times, while Evac has intermediate values for mixed oxides, as expected from weighted averages. Therefore, the mixture of one formula unit of La2O3 with two formula units of CeO2 has the effect of increasing the stability of CeO2 (binding energy), which increases the magnitude of the formation energy of the O vacancy. [ABSTRACT FROM AUTHOR]

In contrast to the parent compound YCo12B6, the Fe-doped YCo12−xFexB6 (1.5 ≤ x ≤ 2.5) alloys exhibit an antiferromagnetic ground state. It is further revealed that the antiferromagnetic state gets transformed into a forced ferromagnetic state by way of a magnetic-field-induced metamagnetic transition. The results demonstrate a progressive reinforcement of the antiferromagnetic interactions upon increasing Fe content along the YCo12−xFexB6 series of compounds. The magnetic phase diagram of each (x = 1.5, 2, and 2.5) composition is determined by combining isothermal and isofield magnetization measurements. The composition and temperature dependencies of the critical field are derived and discussed. Whereas for x = 2 and 2.5, the magnetic state changes from antiferromagnetic (AFM) to ferromagnetic (FM) and then to the paramagnetic (PM) state upon heating, exhibiting three distinct temperature regions, a multicritical point of magnetic origin is proposed for the x = 1.5 compound at a temperature of about 117 K. The ordering temperature is found to decrease upon increasing Fe concentration, while the critical field of the AFM-FM metamagnetic phase transition shows the opposite trend. The critical transition field diminishes upon increasing temperature. [ABSTRACT FROM AUTHOR]

Ge-Sb-Te (GST) alloys are leading phase-change materials for data storage due to the fast phase transition between amorphous and crystalline states. Ongoing research aims at improving the stability of the amorphous phase to improve retention. This can be accomplished by the introduction of carbon as a dopant to Ge2Sb2Te5, which is known to alter the short- and mid-range structure of the amorphous phase and form covalently bonded C clusters, both of which hinder crystallization. The relative importance of these processes as a function of C concentration is not known. We used molecular dynamics simulation based on density functional theory to study how carbon doping affects the atomic structure of GST-C. Carbon doping results in an increase in tetrahedral coordination, especially of Ge atoms, and this is known to stabilize the amorphous phase. We observe an unexpected, non-monotonous trend in the number of tetrahedral bonded Ge with the amount of carbon doping. Our simulations show an increase in the number of tetrahedral bonded Ge up to 5 at.% C, after which the number saturates and begins to decrease above 14 at.% C. The carbon atoms aggregate into clusters, mostly in the form of chains and graphene flakes, leaving less carbon to disrupt the GST matrix at higher carbon concentrations. Different degrees of carbon clustering can explain divergent experimental results for recrystallization temperature for carbon doped GST. [ABSTRACT FROM AUTHOR]

In this study, the piezoelectric properties of scandium-alloyed gallium nitride (ScGaN), which is expected to be applied to microelectromechanical systems devices, are evaluated by first-principles calculations. The piezoelectric constant (d33) of GaN is found to increase by up to approximately 30 times upon the addition of 62.5 mol. % of Sc. The piezoelectric stress constant (e33) increases and the elastic constant (C33) decreases with increasing Sc content of ScGaN, driving the rise of d33. The improved piezoelectric properties of ScGaN compared with those of GaN are largely attributed to elastic softening, which is thought to be related to the transition from a wurtzite to hexagonal boron nitride (h-BN) structure driven by the change in bonding states between atoms caused by the addition of Sc to GaN. The crystal orbital Hamilton population analysis suggests that addition of Sc to GaN results in the combination of weaker Sc–N and Ga–N bonding, which makes the crystal structure unstable. This weakened bonding is thought to be the main cause of the destabilization of the wurtzite structure and transition to the h-BN structure of ScGaN. The elastic softening associated with this structural transition leads to the dramatic improvement in piezoelectric properties. [ABSTRACT FROM AUTHOR]

Pressure-induced phase transformation in iron and its alloys is a classic research topic in solid-state physics, material science, and geophysics. The crystal structure of iron undergoes a phase transformation at a hydrostatic pressure of 13 GPa, changing from a body-centered cubic system to a hexagonal close-packed system. Although extensive research has been carried out on the transformation in iron by using molecular dynamics simulations, there is very limited literature that focuses on the contribution of parent phase orientations, system size, and impurities to the phase evolution. In this work, classic molecular dynamics simulations have been employed to investigate the effects of system size, lattice orientation, and impurity concentration on the pressure-induced phase transformation of iron and iron alloys for the first time. Our results show that the lattice orientation has a strong influence on the phase transition behavior, while the influence of carbon is small. The phase transition is slightly delayed with increasing carbon content, whereas the transition pressure increases from [001] to [011] to [111] orientation. The amount of twinning and stacking faults highly depends on the orientation. It is easiest for solitary waves to travel through [111] lattice orientation. The addition of carbon has a slow-down effect on shock velocities, and this effect increases with carbon content and lattice orientation of the samples from [001] to [011] to [111]. [ABSTRACT FROM AUTHOR]

Many solid crystals exhibit a structural phase transition where a subset of its ions or entire molecules become orientationally ordered. As to why such ordering occurs remains mostly unresolved. We consider the extremely weak magnetic elements arising from the reorientations of the molecules experiencing mutual resonance to play the chief role. Two new features are identified in d-camphor: (1) the magnetic susceptibility abruptly changes when crossing the order–disorder phase transition at TII–III = 239.8 K during cooling and at TIII–II = 245.2 K during warming and (2) the complex dielectric constant exhibits two successive discontinuities only 0.2 K apart near the critical temperatures when the sweeping rate is only 0.1 K/min. We discuss how the change in entropy associated with order–disorder transitions in plastic crystals represents temporal changes rather than spatial changes in the system. Our findings may be extended to study why many other crystalline solids exhibit orientational ordering and irreversibility. [ABSTRACT FROM AUTHOR]

We present a detailed study on the temperature-dependent THz spectra of the polycrystalline amino acids, L-serine and L-cysteine, for wavenumbers from 20 to 120 cm−1 and temperatures from 4 to 300 K. Even though the structure of these two amino acids is very similar, with a sulfur atom in the side chain of cysteine instead of an oxygen atom in serine, the excitation spectra are drastically different. Obviously, the vibrational dynamics strongly depend on the ability of cysteine to form sulfur–hydrogen bonds. In addition, cysteine undergoes an order–disorder type phase transition close to 80 K, documented by additional specific heat experiments, with accompanying anomalies in the THz results. On increasing temperatures, well-defined vibrational excitations exhibit significant shifts in the eigenfrequencies with concomitant line-broadening yielding partly overlapping modes. Interestingly, several modes completely lose all their dipolar strength and are unobservable under ambient conditions. Comparing the recent results to the published work utilizing THz, Raman, and neutron-scattering techniques, as well as with ab initio simulations, we aim at a consistent analysis of the results ascribing certain eigenfrequencies to distinct collective lattice modes. We document that THz spectra can be used to fine-tune the parameters of model calculations and as fingerprint properties of certain amino acids. In addition, we analyzed the low-temperature heat capacity of both the compounds and detected strong excess contributions compared to the canonical Debye behavior of crystalline solids, indicating soft excitations and a strongly enhanced phonon-density of states at low frequencies. [ABSTRACT FROM AUTHOR]

By employing brute-force molecular dynamics, umbrella sampling, and seeding simulations, we investigate homogeneous nucleation during melting and freezing of hard spheres. We provide insights into these opposing phase transitions from the standpoint of classical nucleation theory. We observe that melting has both a lower driving force and a lower interfacial tension than freezing. The lower driving force arises from the vicinity of a spinodal instability in the solid and from a strain energy. The lower interfacial tension implies that the Tolman lengths associated with melting and freezing have opposite signs, a phenomenon that we interpret with Turnbull's rule. Despite these asymmetries, the nucleation rates for freezing and melting are found to be comparable. [ABSTRACT FROM AUTHOR]

We simulate an alloy of HfNbTaTi mixed in six different proportions and also of the equiatomic system under uniaxial tensile loading at 300 K. Molecular dynamics simulation trajectories are analyzed using radial distribution functions, OVITO, bond-orientational order parameters, and coordination numbers. Equiatomic and the two other alloys (Hf 0.31 Nb 0.23 Ta 0.23 Ti 0.23 and Hf 0.23 Nb 0.31 Ta 0.23 Ti 0.23 ) containing comparable fraction of elements deform similarly through the formation of an amorphous state. Two alloys rich in Nb (Hf 0.17 Nb 0.50 Ta 0.16 Ti 0.17 ) and Ta (Hf 0.17 Nb 0.16 Ta 0.50 Ti 0.17 ) deform similarly resulting in the formation of bcc atoms, which transform to fcc at higher loading. Finally, alloys rich in Hf (Hf 0.50 Nb 0.16 Ta 0.17 Ti 0.17 ) and Ti (Hf 0.17 Nb 0.16 Ta 0.17 Ti 0.50 ) deform resulting in high dislocation densities and hcp atoms. These two hcp-rich alloys also undergo strain hardening. In each mixture during loading, local orientational order of all the different elements changes similarly. Atoms prefer to pair with other atoms than to themselves during tensile loading. [ABSTRACT FROM AUTHOR]

The prospect of creating ferroelectric or high permittivity nanomaterials provides motivation for investigating complex transition metal oxides of the form Ba(Ti, MV)O3, where M = Nb or Ta. Solid state processing typically produces mixtures of crystalline phases, rarely beyond minimally doped Nb/Ta. Using a modified sol-gel method, we prepared single phase nanocrystals of Ba(Ti, M)O3. Compositional and elemental analysis puts the empirical formulas close to BaTi0.5Nb0.5O3−δ and BaTi0.5Ta0.5O3−δ. For both materials, a reversible temperature dependent phase transition (non-centrosymmetric to symmetric) is observed in the Raman spectrum in the region 533–583 K (260–310 °C); for Ba(Ti, Nb)O3, the onset is at 543 K (270 °C); and for Ba(Ti, Ta)O3, the onset is at 533 K (260 °C), which are comparable with 390–393 K (117–120 °C) for bulk BaTiO3. The crystal structure was resolved by examination of the powder x-ray diffraction and atomic pair distribution function (PDF) analysis of synchrotron total scattering data. It was postulated whether the structure adopted at the nanoscale was single or double perovskite. Double perovskites (A2B′B″O6) are characterized by the type and extent of cation ordering, which gives rise to higher symmetry crystal structures. PDF analysis was used to examine all likely candidate structures and to look for evidence of higher symmetry. The feasible phase space that evolves includes the ordered double perovskite structure Ba2(Ti, MV)O6 (M = Nb, Ta) Fm-3m, a disordered cubic structure, as a suitable high temperature analog, Ba(Ti, MV)O3Pm-3m, and an orthorhombic Ba(Ti, MV)O3Amm2, a room temperature structure that presents an unusually high level of lattice displacement, possibly due to octahedral tilting, and indication of a highly polarized crystal. [ABSTRACT FROM AUTHOR]

Chemical reaction networks can undergo nonequilibrium phase transitions upon variation in external control parameters, such as the chemical potential of a species. We investigate the flux in the associated chemostats that is proportional to the entropy production and its critical fluctuations within the Schlögl model. Numerical simulations show that the corresponding diffusion coefficient diverges at the critical point as a function of system size. In the vicinity of the critical point, the diffusion coefficient follows a scaling form. We develop an analytical approach based on the chemical Langevin equation and van Kampen's system size expansion that yields the corresponding exponents in the monostable regime. In the bistable regime, we rely on a two-state approximation in order to analytically describe the critical behavior. [ABSTRACT FROM AUTHOR]

Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they are highly brittle at room temperature. One suggested route to mitigate this issue is by alloying with Ti. In this theoretical study, using a computationally efficient linear-response theory based on density functional theory calculations of the electronic structure of the disordered alloys, we study the nature of atomic short-range order in these multi-component materials, as well as assessing their overall phase stability. Our analysis enables direct inference of phase transitions in addition to the extraction of an atomistic, pairwise model of the internal energy of an alloy suitable for study via, e.g., Monte Carlo simulations. Once Ti is added into either the NbMoTaW or VNbMoTaW system, we find that there is competition between chemical phase ordering and segregation. These results shed light on observed chemical inhomogeneity in experimental samples, as well as providing fundamental insight into the physics of these complex systems. [ABSTRACT FROM AUTHOR]

Hafnia (HfO2) is a potential candidate for the high-k gate dielectrics in next-generation high-power electronics. Its thermal transport properties, which determine the performance of these related high-power electronics, are critical while rarely investigated. Here, the thermal transport properties of HfO2 in a wide temperature range of 300–2000 K with a phase transition between monoclinic and tetragonal phases at ∼1765 K, are systematically studied based on the temperature-dependent effective potential landscapes with both propagating and coherence thermal transport considered. It is found that the cage-like structure of monoclinic HfO2 results in the avoid crossing in the phonon band structures, which increases the three-phonon scattering largely. Some phonon modes with significant scattering matrix can have relatively larger 3ph and 4ph scattering rates in tetragonal HfO2. Consequently, the thermal conductivity of HfO2 is only 11.95–1.72 W/mK at 300–2000 K. Our results further show that propagating phonon channels dominate the thermal transport in HfO2 and contribute at least 70% to the total thermal conductivity. The rest of the thermal conductivity of HfO2 results from the coherence thermal transport channels, which is caused by the overlap of phonons. Four-phonon scatterings are found to be significant for the thermal transport in tetragonal HfO2, which can result in a thermal conductivity reduction of ∼50%. Our results here advance the understanding of the thermal transport in HfO2, which may benefit the performance optimization of HfO2-related electronics. [ABSTRACT FROM AUTHOR]

We theoretically study the magnetic phase transition of condensed exciton-polariton microcavities in an applied magnetic field. When the magnetic field is strong, all polariton spins are polarized parallel to the magnetic field as usual. On the contrary, in the weak magnetic-field region, the polariton polarization degree is negative, namely, anti-parallel to the magnetic field. For a strong magnetic field, the magnetic phase of the polaritons arises and leads to a paramagnetic, while around a weak magnetic field, with zero exciton–photon detunings, and weak Rabi splitting the spin polarization of the polaritons leads to a diamagnetic. Thus, magneto-polariton phase transition polarization originates from the competition between the polariton Zeeman effect and polariton–polariton interactions. Moreover, the polariton polarization strongly depends on the exciton–photon detuning and Rabi splitting and has a large negative value as they are both small. At last, we compare our theoretical results with the experiments and find they match each other very well. [ABSTRACT FROM AUTHOR]

The investigation of the highest surface temperature and damage region of silicon-based photodiodes (PIN) was conducted through irradiation with millisecond (ms) pulse lasers. The convex spots on the surface of the biased photodiode were observed to be diminished by a millisecond pulse laser for the first time. The experimental results presented herein demonstrate the presence of a bump, even in cases where the maximum surface temperature of the damaged area does not exceed the melting point. The mechanism underlying this phenomenon was elucidated through the integration of simulation and experimentation in our study. The irradiation of silicon-based semiconductor detectors with lasers generates internal Joule heat, causing the temperature at the junction depth to initially reach the melting point. The expansion resulting from the Si phase transition induces outward pressure on Si3N4, leading to the eventual formation of a convex morphology. The findings of our study present a novel approach to enhance the security of photodetectors. [ABSTRACT FROM AUTHOR]

Hexagonal manganites can exhibit the low-symmetry ferroelectric (FE) P63cm and partially undistorted anti-ferroelectric (PUA) P-3c1 states. The two states are accompanied by distinct sixfold vortex domain structures. The transition from the FE P63cm and PUA P-3c1 states (FE-PUA transition) is an effective means to control domain structures with distinct FE properties, which is of rich physical properties and potential applications. The FE-PUA transition can only be achieved by doping Ga on the Mn site of InMnO3, but the actual transition path and the associated domain structure evolution are still unclear. Namely, whether this transition goes through an intermediate P3c1 state remains an issue. In this work, we start from the Landau phenomenological theory to investigate the FE-PUA transition by directly tracking the domain structure evolution. The emerging 12-fold vortex domain structure at the intermediate stage of this transition indicates that this transition is not direct, and its actual path follows the P63cm → P3c1 → P-3c1 sequence, demonstrating the essential role of the intermediate P3c1 state. Besides, a pinning effect as a by-product is also discussed. This work comprehensively illustrates the characteristics of domain structure evolution during the FE-PUA transition, refining our understanding of the whole phase transition and topological physics associated with vortex domain structures in hexagonal manganites. [ABSTRACT FROM AUTHOR]

Choline dihydrogen phosphate, [Chol][H2PO4], is a proton-conducting ionic plastic crystal exhibiting a complicated sequence of phase transitions. Here, we address the argument in the literature around the thermal properties of [Chol][H2PO4] using Raman and infrared microspectroscopy. The known structure of the low-temperature crystal, which contains the anti-conformer of [Chol]+ and hydrogen-bonded dimers of anions, was used to do periodic density functional theory calculations of the vibrational frequencies. Raman spectra indicate that the solid–solid transition at 20 °C is linked to a conformational change to the gauche [Chol] conformer with a concurrent local rearrangement of the anions. The distinct bands of lattice modes in the low-frequency range of the Raman spectra vanish at the 20 °C transition. Given the ease with which metastable crystals can be produced, Raman mappings demonstrate that a sample of [Chol][H2PO4] at ambient temperature can contain a combination of anti- and gauche conformers. Heating to 120 °C causes continuous changes in the local environment of anions rather than melting as suggested by a recent calorimetric investigation of [Chol][H2PO4]. The monotonic change in vibrational spectra is consistent with earlier observations of a very small entropy of fusion and no abrupt jump in the temperature dependence of ionic conductivity along the phase transitions of [Chol][H2PO4]. [ABSTRACT FROM AUTHOR]

The theory-led prediction of LaBeH8, which has a high superconducting critical temperature (Tc) above liquid nitrogen under a pressure level below 1 Mbar, has been experimentally confirmed. YBeH8, which has a structural configuration similar to that of LaBeH8, has also been predicted to be a high-temperature superconductor at high pressure. In this study, we focus on the structural phase transition and superconductivity of YBeH8 under pressure by using first-principles calculations. Except for the known face-centered cubic phase of Fm 3 ̄ m, we found a monoclinic phase with P 1 ̄ symmetry. Moreover, the P 1 ̄ phase transforms to the Fm 3 ̄ m phase at ∼200 GPa with zero-point energy corrections. Interestingly, the P 1 ̄ phase undergoes a complex electronic phase transition from semiconductor to metal and then to superconducting states with a low Tc of 40 K at 200 GPa. The Fm 3 ̄ m phase exhibits a high Tc of 201 K at 200 GPa, and its Tc does not change significantly with pressure. When we combine the method using two coupling constants, λopt and λac, with first-principles calculations, λopt is mainly supplied by the Be–H alloy backbone, which accounts for about 85% of total λ and makes the greatest contribution to the high Tc. These insights not only contribute to a deeper understanding of the superconducting behavior of this ternary hydride but may also guide the experimental synthesis of hydrogen-rich compounds. [ABSTRACT FROM AUTHOR]

Despite the intense activity at electronic and atomistic resolutions, coarse grained (CG) modeling of metal–organic frameworks remains largely unexplored. One of the main reasons for this is the lack of adequate CG force fields. In this work, we present iterative Boltzmann inversion and force matching (FM) force fields for modeling ZIF-8 at three different coarse grained resolutions. Their ability to reproduce structure, elastic tensor, and thermal expansion is evaluated and compared with that of MARTINI force fields considered in previous work [Alvares et al., J. Chem. Phys. 158, 194107 (2023)]. Moreover, MARTINI and FM are evaluated for their ability to depict the swing effect, a subtle phase transition ZIF-8 undergoes when loaded with guest molecules. Overall, we found that all our force fields reproduce structure reasonably well. Elastic constants and volume expansion results are analyzed, and the technical and conceptual challenges of reproducing them are explained. Force matching exhibits promising results for capturing the swing effect. This is the first time these CG methods, widely applied in polymer and biomolecule communities, are deployed to model porous solids. We highlight the challenges of fitting CG force fields for these materials. [ABSTRACT FROM AUTHOR]

We investigate gap-closings in one- and two-dimensional tight-binding models with two bands, containing non-Hermitian hopping terms, and open boundary conditions (OBCs) imposed along one direction. We compare the bulk OBC spectra with the periodic boundary condition (PBC) spectra, pointing out that they do not coincide, which is an intrinsic characteristic of non-Hermitian systems. The non-Hermiticity, thus, results in the failure of the familiar notions of bulk-boundary correspondence found for Hermitian systems. This necessitates the search for topological invariants which can characterize gap-closings in open non-Hermitian systems correctly and unambiguously. We elucidate the behavior of two possible candidates applicable for one-dimensional slices—(1) the sum of winding numbers for the two bands defined on a generalized Brillouin zone and (2) the biorthogonal polarization (BP). While the former shows jumps/discontinuities for some of the non-Hermitian systems studied here, at points when an edge mode enters the bulk states and becomes delocalized, it does not maintain quantized values in a given topological phase. On the contrary, BP shows jumps at phase transitions, and the quantized value of one or zero, which corresponds to whether an actual edge mode exists or whether that mode is delocalized and absorbed within the bulk (not being an edge mode anymore). [ABSTRACT FROM AUTHOR]

A Landau–Devonshire thermodynamic energy density function for ferroelectric wurtzite aluminum scandium nitride (Al1−xScxN) solid solution is developed. It is parametrized using available experimental and theoretical data, enabling the accurate reproduction of composition-dependent ferroelectric properties, such as spontaneous polarization, dielectric permittivity, and piezoelectric constants, for both bulk and thin films. The maximum concentration of Sc for the wurtzite structure to remain ferroelectric is found to be 61 at. %. A detailed analysis of Al1−xScxN thin films reveals that the ferroelectric phase transition and properties are insensitive to substrate strain. This study lays the foundation for quantitative modeling of novel ferroelectric wurtzite solid solutions. [ABSTRACT FROM AUTHOR]

Dielectric capacitors prepared by antiferroelectric (AFE) materials have the advantages of large power density and fast discharge ability. It has been a focus on the improvement of the recoverable energy density (Wrec) and discharge energy–density (Wdis) in the AFE ceramics. To address the above issue, optimizing the proportion of components is proposed for enhancing ceramic antiferroelectricity, ultimately improving the breakdown strength (Eb) and Wrec. In this work, an ultrahigh Wrec (14.3 J/cm3) with an excellent energy efficiency (η) of 81.1% is obtained in (Pb0.96Sr0.02La0.02)(Hf0.9Sn0.1)O3 AFE ceramic at electric field of 490 kV/cm, which is the maximum value reported in lead-based AFE ceramics fabricated by the conventional solid-state reaction method so far. The multistage phase transition induced by the electric field is observed in the polarization–electric field (P–E) hysteresis loops. Furthermore, an outstanding power density (PD) of 335 MW/cm3 and an excellent Wdis of 8.97 J/cm3 with a rapid discharge speed (102 ns) are obtained at electric field of 390 kV/cm. In addition, (Pb0.96Sr0.02La0.02)(Hf0.9Sn0.1)O3 ceramics also possess an excellent thermal and frequency stability. These exceptional properties indicate that (Pb0.98−xSrxLa0.02)(Hf0.9Sn0.1)O3 ceramics are a potential candidate for pulsed power devices and power electronic devices. [ABSTRACT FROM AUTHOR]

The theory-led prediction of LaBeH8, which has a high superconducting critical temperature (Tc) above liquid nitrogen under a pressure level below 1 Mbar, has been experimentally confirmed. YBeH8, which has a structural configuration similar to that of LaBeH8, has also been predicted to be a high-temperature superconductor at high pressure. In this study, we focus on the structural phase transition and superconductivity of YBeH8 under pressure by using first-principles calculations. Except for the known face-centered cubic phase of Fm 3 ̄ m, we found a monoclinic phase with P 1 ̄ symmetry. Moreover, the P 1 ̄ phase transforms to the Fm 3 ̄ m phase at ∼200 GPa with zero-point energy corrections. Interestingly, the P 1 ̄ phase undergoes a complex electronic phase transition from semiconductor to metal and then to superconducting states with a low Tc of 40 K at 200 GPa. The Fm 3 ̄ m phase exhibits a high Tc of 201 K at 200 GPa, and its Tc does not change significantly with pressure. When we combine the method using two coupling constants, λopt and λac, with first-principles calculations, λopt is mainly supplied by the Be–H alloy backbone, which accounts for about 85% of total λ and makes the greatest contribution to the high Tc. These insights not only contribute to a deeper understanding of the superconducting behavior of this ternary hydride but may also guide the experimental synthesis of hydrogen-rich compounds. [ABSTRACT FROM AUTHOR]

Analyzing plastic flow in refractory alloys is relevant to many different commercial and technological applications. In this study, screw dislocation statics and dynamics were studied for various compositions of the body-centered cubic binary alloy tungsten–molybdenum (W–Mo). The core structure did not appear to change for different alloy compositions, consistent with the literature. The pure tungsten and pure molybdenum samples had the lowest plastic flow, while the highest dislocation velocities were observed for equiatomic, W0.5Mo0.5 alloys. In general, dislocation velocities were found to largely align with a well-established dislocation mobility phenomenological model supporting two discrete dislocation mobility regimes, defined by kink-pair nucleation and migration and phonon drag, respectively. Velocities were observed to increase with temperature and applied shear stress and with decreasing kink-pair formation energies. The 50 at. % W alloy was found to possess the lowest kink-pair formation energy, consistent with its higher dislocation velocity. Furthermore, molybdenum segregation to the dislocation line was found to be thermodynamically favorable specifically at low temperatures and was observed to significantly delay the onset of dislocation glide and then generally enhance dislocation velocities thereafter. This behavior was explained by examining the energy landscape of dislocation glide. Furthermore, a segregation/de-segregation phase transition was observed to occur around 2500 K beyond which no preferential segregation to the dislocation was found. Overall, our findings suggest strong dependencies of plastic flow in W–Mo alloys on composition and elemental segregation, in agreement with the available literature, and may provide useful information to guide the design of next generation structural materials. [ABSTRACT FROM AUTHOR]

The advancement of magnetic materials with coupled magneto-structural phase transition (MST) to fulfill the ultimate objectives of practical solid-state cooling applications requires a better understanding of the hysteresis phenomenon linked across the phase transition region along with the large magnetocaloric parameters. For the present sample Mn0.65Ni0.65Fe0.70Si, the MST is associated with a sharp jump in magnetization along with a small thermal hysteresis of ∼13 K. A giant isothermal magnetic entropy change (| Δ S M max |) of ∼37.6 J kg−1 K−1 at 299 K and effective refrigerant capacity (R C effe ) of ∼214.3 J kg−1 under ΔH = 30 kOe is obtained with excellent compatibility between the martensite and austenite phases. The geometrical compatibility condition, i.e., very small (∼0.55%) deviation of the middle eigenvalue (λ 2) from unity justifies the observation of small hysteresis in the present material. The investigation of hysteresis behavior under different extents of the driving forces (temperature or magnetic field) reveals that both the driving forces trigger equally the phase transition and are responsible equivalently for the hysteresis phenomenon. The present study provides a pathway to understand the complexity of the hysteresis behavior, its impact on the reversibility of magnetocaloric effect, and its minimization by optimizing the geometrical compatibility condition between the austenite and martensite phases. [ABSTRACT FROM AUTHOR]

We investigate the magnetic behavior and critical exponents of quaternary CoFeV 0.8 Mn 0.2 Si Heusler alloy to understand the interactions across the Curie temperature (T C ). The Rietveld refinement of the x-ray diffraction pattern with the space group F 4 ¯ 3m confirms a single-phase cubic Y-type crystal structure. The magnetic susceptibility χ (T) data show a ferromagnetic nature with a second-order phase transition from paramagnetic to ferromagnetic at 446 ± 1 K. The saturation magnetization at 5 K is found to be 2.2 μ B /f.u., which is close to the Slater–Pauling rule and indicates its half-metallic nature. The values of asymptotic critical exponents (β , γ , and δ) and the T C are extracted through detailed analytical analysis including the modified Arrott plot, the Kouvel–Fisher (K–F) method, and the Widom scaling relation. Interestingly, the estimated values of β = 0.369 and γ = 1.445 closely approximate the theoretical values of the 3D Heisenberg model across the T C and validate the second-order thermodynamic phase transition. The obtained exponents lead to the collapse of renormalized isotherms, represented by the relationship between the magnetization (m) and the applied magnetic field (h), into two distinct branches above and below the T C , which validates the reliability of the analysis. Furthermore, these exponents suggest that the spin interaction follows a decay pattern of J (r) ∼ r − 4.99 , indicating a short-range magnetic ordering, akin to the itinerant-electron 3D Heisenberg model. [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]

This study presents a comprehensive investigation of the impact of the deposition temperature on the HfxZr1−xO2 (HZO) ferroelectric layer of ferroelectric random access memory with TaN electrodes. This investigation mainly focuses on its electrical characteristics and compares the differences. It is revealed that the deposition temperature plays a crucial role in determining the crystal structure of HZO, which can exhibit a combination of tetragonal and orthorhombic phases or exist solely in one of the two phases. Furthermore, the grain size of HZO varies with the deposition temperature. These findings correspond well to the electrical measurement results, including leakage current, polarization, capacitance, and reliability tests. The study tracks the phase transition process during the operation of switching cycles when the phase transition process can be monitored as well. To better understand the observed differences, physical models that shed light on the underlying mechanisms affected by deposition temperature are proposed at the end of the article. [ABSTRACT FROM AUTHOR]

Determining fluid pressure in Monte Carlo simulations can be a challenging task due to the reduced arsenal of computational tools available to perform such measurements. In addition, none of these tools is general enough to calculate the equilibrium pressure for a wide variety of models. The Gibbs–Duhem method, for example, is a very useful option, but only for pure (one component) systems. To enrich this arsenal, we propose here a direct method to calculate pressure in the canonical ensemble, which could easily be extended to mixtures at low densities. In analogy with the Widom method, our approach is based on the free energy variation with volume, described in terms of the removal of an empty or particle-occupied lattice column. We tested our approach for the lattice gas model and compared the results with exact Onsager solutions. Furthermore, the appearance of thermodynamic instabilities (loops) in the pressure isotherms during the phase transition and their relationship with interface effects are discussed. Finally, a phase diagram is obtained from these isotherms using the Hill construction. [ABSTRACT FROM AUTHOR]

It is a known and experimentally verified fact that the flow of pressure-driven nanoconfined fluids cannot be accurately described by the Navier–Stokes (NS) equations with non-slip boundary conditions, and the measured volumetric flow rates are much higher than those predicted by macroscopical continuum models. In particular, the flow enhancement factors (the ratio between the flow rates directly measured by experiments or simulations and those predicted by the non-slip NS equation) reported by previous studies have more than five orders of magnitude differences. We showcased an anomalous phenomenon in which the flow enhancement exhibits a non-monotonic correlation with fluid pressure within the carbon nanotube with a diameter of 2 nm. Molecular dynamics simulations indicate that the inconsistency of flow behaviors is attributed to the phase transition of nanoconfined fluid induced by fluid pressures. The nanomechanical mechanisms are contributed by complex hydrogen-bonding interactions and regulated water orientations. This study suggests a method for explaining the inconsistency of flow enhancements by considering the pressure-dependent molecular structures. [ABSTRACT FROM AUTHOR]

Simulations of soft materials often adopt low-resolution coarse-grained (CG) models. However, the CG representation is not unique and its impact upon simulated properties is poorly understood. In this work, we investigate the space of CG representations for ubiquitin, which is a typical globular protein with 72 amino acids. We employ Monte Carlo methods to ergodically sample this space and to characterize its landscape. By adopting the Gaussian network model as an analytically tractable atomistic model for equilibrium fluctuations, we exactly assess the intrinsic quality of each CG representation without introducing any approximations in sampling configurations or in modeling interactions. We focus on two metrics, the spectral quality and the information content, that quantify the extent to which the CG representation preserves low-frequency, large-amplitude motions and configurational information, respectively. The spectral quality and information content are weakly correlated among high-resolution representations but become strongly anticorrelated among low-resolution representations. Representations with maximal spectral quality appear consistent with physical intuition, while low-resolution representations with maximal information content do not. Interestingly, quenching studies indicate that the energy landscape of mapping space is very smooth and highly connected. Moreover, our study suggests a critical resolution below which a "phase transition" qualitatively distinguishes good and bad representations. [ABSTRACT FROM AUTHOR]

Ever since ferroelectricity was discovered in HfO 2 , the question of its origin remains controversial. Here, we probe this question using a combination of Landau theory of phase transitions and first-principles computations. In such an approach, the energy landscape associated with the phase transition between cubic and different experimentally demonstrated phases of HfO 2 (tetragonal, monoclinic, orthorhombic Pbca, orthorhombic Pnma, and orthorhombic Pca 2 1) is explored using density functional theory calculations. Computations revealed that stabilization of all but orthorhombic Pbca phase is driven by a single unstable zone-boundary antipolar mode X 2 −. When coupled with zone-center modes (Γ 1 + and Γ 3 +), it stabilizes the tetragonal phase. Coupling with four additional modes (Γ 5 + , X 3 − , X 5 − , X 5 +) results in the monoclinic phase, which is the ground state of the material. If, however, Γ 5 + mode is replaced with Γ 4 − mode, orthorhombic polar phase Pca 2 1 is stabilized. The application of this framework to examine the effect of electric field on the ferroelectric phase of hafnia reveals that the field of 5 MV/cm is capable of stabilizing ferroelectric phase over the monoclinic one at 0 K. [ABSTRACT FROM AUTHOR]

With the development of electronic structure theory, a new class of materials—quantum ones—has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the framework of modern density functional theory, and indeed, more advanced post-mean-field theory methods are needed. Motivated by this, herein, we develop a fundamental understanding of such complex materials using the example of paramagnetic YNiO3, which is experimentally known to exhibit metal-to-insulator phase transition. We show that this material has a temperature-dependent distribution of local motifs. Thus, while at low temperatures, YNiO3 has distinct structural disproportionation with the formation of large and small octahedra, as the temperature increases, this disproportionation is suppressed. We also explain the paramagnetic monoclinic to paramagnetic orthorhombic phase transition within the double-well to single-well energy profile, predicting the variation in the corresponding energy profile as a function of octahedral size distribution. In this way, we demonstrate a fundamental understanding of structural phase transitions in quantum materials, giving insights into how they can be used for different applications and what minimum level of theory is needed to describe such types of complex materials at finite temperatures. [ABSTRACT FROM AUTHOR]

This study investigates bilayers of 0.94(Na1/2Bi1/2)TiO3–0.06BaTiO3 (NBT–6BT) and 0.90(Na1/2Bi1/2)TiO3–0.06BaTiO3–0.04(K0.5Na0.5)NbO3 (NBT–6BT–4KNN) using digital image correlation, enabling the separate analysis of strain response in each layer. The bilayers were electrically connected without mechanical connection (polarization coupled) as well as mechanically and electrically connected (polarization and strain coupled) to determine the role of interlayer mechanical interactions. The large signal longitudinal and transverse piezoelectric coefficients, d 33 ∗ and d 31 ∗ , were characterized for both cases. In the polarization coupled composite, d 33 ∗ decreased linearly from 410 to 260 pm/V with increasing vol. % NBT–6BT. In contrast, in the polarization and strain coupled case, d 33 ∗ and d 31 ∗ were maximum at 50 vol. % NBT–6BT with values of 440 and −130 pm/V, respectively, highlighting the critical role of strain interactions in ceramic–ceramic composites. The stress-induced phase transformation through strain coupling significantly impacted the electromechanical response, with improved strain values observed in the NBT–6BT–4KNN layer. Furthermore, this study highlights the variability in the significance of strain coupling within bilayer systems as a function of the altering volume fraction of their constituent components. [ABSTRACT FROM AUTHOR]

The electric field dependence of the electrocaloric effect is investigated in BaTiO 3 and Ba(Zr 0.12 Ti 0.88 )O 3 by a direct method with sub-mK temperature resolution. The field dependence of the caloric temperature change Δ T (E) shows a pronounced change within a few Kelvin around the Curie temperature for the first-order phase transition in BaTiO 3. The transition from a linear field dependence in the ferroelectric phase over a butterfly-shaped to a quadratic field dependence in the paraelectric phase is compared to predictions of Landau–Devonshire theory. The simultaneous measurement of caloric and dielectric properties further allows for the investigation of the polarization dependence Δ T (P) of the electrocaloric effect. We find clear deviations from the predicted quadratic polarization dependence for temperatures close to the Curie temperature. Ba(Zr 0.12 Ti 0.88 )O 3 shows in contrast only a slow and gradual change of the field dependence over a broad temperature range as a consequence of its diffuse phase transition. [ABSTRACT FROM AUTHOR]

Non-Hermiticity alone can trigger topological phase transition in physical systems. Here, we construct different unit cells in an acoustic Su Schrieffer Heeger chain with different distributions of onsite losses. We theoretically and numerically investigate the different edge modes that can occur at the domain walls of different finite chains. Three types of edge modes are identified. The first type comes from the topology of the unit cells. The second type comes from the local Parity symmetry at the interface, which are cavity modes. The third one comes from the Parity-Time symmetric domain wall. The robustness against coupling disorder is then examined, confirming the robustness of the topologically protected modes. The evolution with increasing disorder of the interface modes due to the Parity-Time symmetric domain wall is singular as they appear first as more robust than the cavity modes before diverging. These results show the ability of the onsite losses ingredient to control wavefields. [ABSTRACT FROM AUTHOR]

In this work, we report a high-pressure study on fergusonite-type LaNbO4. Powder x-ray diffraction and Raman spectroscopic experiments support the occurrence of a phase transition between 11 and 14 GPa. The transition takes place from a monoclinic fergusonite-type structure (space group I2/a) to another monoclinic structure (space group P21/c). The phase transition is reversible, and the high-pressure phase is isomorphic to the high-pressure phase of HoNbO4. The high-pressure phase remains stable up to 33.3 GPa, the highest pressure reached in the present measurements. Density-functional theory calculations found that in the pressure range of the studies; the high-pressure phase has a higher enthalpy than the low-pressure fergusonite phase. We propose that the high-pressure phase is metastable and it is observed because of non-hydrostatic conditions in the experiments. The pressure dependence of unit-cell parameters of the low-pressure phase and the room-temperature equation of state are reported. The pressure dependence of various Raman and IR frequencies as obtained from experiment and theory is also reported. For the fergusonite phase, we have also obtained the isothermal compressibility tensor, elastics constants, and elastic moduli. [ABSTRACT FROM AUTHOR]

MnBi2Te4 can generate a variety of exotic topological quantum states, which are closely related to its special structure. We conduct comprehensive multiple-cycle high-pressure research on MnBi2Te4 by using a diamond anvil cell to study its phase transition behaviors under high pressure. As observed, when the pressure does not exceed 15 GPa, the material undergoes an irreversible metal–semiconductor–metal transition, whereas when the pressure exceeds 17 GPa, the layered structure is damaged and becomes irreversibly amorphous due to the lattice distortion caused by compression, but it is not completely amorphous, which presents some nano-sized grains after decompression. Our investigation vividly reveals the phase transition behaviors of MnBi2Te4 under high pressure cycling and paves the experimental way to find topological phases under high pressure. [ABSTRACT FROM AUTHOR]

MnBi2Te4 can generate a variety of exotic topological quantum states, which are closely related to its special structure. We conduct comprehensive multiple-cycle high-pressure research on MnBi2Te4 by using a diamond anvil cell to study its phase transition behaviors under high pressure. As observed, when the pressure does not exceed 15 GPa, the material undergoes an irreversible metal–semiconductor–metal transition, whereas when the pressure exceeds 17 GPa, the layered structure is damaged and becomes irreversibly amorphous due to the lattice distortion caused by compression, but it is not completely amorphous, which presents some nano-sized grains after decompression. Our investigation vividly reveals the phase transition behaviors of MnBi2Te4 under high pressure cycling and paves the experimental way to find topological phases under high pressure. [ABSTRACT FROM AUTHOR]

VO2 polymorphs present a unique opportunity to unravel diverse electronic properties possessed by their metastable phases. A highly reproducible, single-phase, and inexpensive synthesis method is challenging for obtaining VO2 polymorphs. Recent years have witnessed some exciting success in the growth and application of a wide range of VO2 polymorphs. This comprehensive review article delves into different polymorphs, including VO2(x) (x = A, B, M, R, C, P, and D), and investigates their distinct physical attributes. The primary focus of this article centers on providing a thorough overview of the recent progress made in stabilizing VO2(A) and VO2(B) polymorphs, emphasizing the significance of the coexistence of nanodomains at the film–substrate interface in stabilizing specific metastable phases. Additionally, the review article delves into advancements in understanding the phase transition mechanism, adjusting the order parameter in resistivity, and modifying the metal–insulator transition (MIT) temperature through doping. It also summarizes the structural, optical, electronic, and interface properties of these polymorphs and highlights their potential applications in next-generation electronic devices, particularly in the fields of sensing and energy storage. [ABSTRACT FROM AUTHOR]

A thermally driven needle-like (NL) to distorted perovskite (DP) phase transition in SrZrS3 was investigated by means of ab initio free energy calculations accelerated by machine learning. As a first step, a systematic screening of the methods to include long-range interactions in semilocal density functional theory Perdew–Burke–Ernzerhof calculations was performed. Out of the ten correction schemes tested, the Tkatchenko–Scheffler method with iterative Hirshfeld partitioning method was found to yield the best match between calculated and experimental lattice geometries, while predicting the correct order of stability of NL and DP phases at zero temperature. This method was then used in free energy calculations, performed using several approaches, so as to determine the effect of various anharmonicity contributions, such as the anisotropic thermal lattice expansion or the thermally induced internal structure changes, on the phase transition temperature (TNP→DP). Accounting for the full anharmonicity by combining the NPT molecular dynamics data with thermodynamic integration with harmonic reference provided our best estimate of TNL→DP = 867 K. Although this result is ∼150 K lower than the experimental value, it still provides an improvement by nearly 300 K compared to the previous theoretical report by Koocher et al. [Inorg. Chem. 62, 11134–11141 (2023)]. [ABSTRACT FROM AUTHOR]

The semiconductor quantum well based on mercury telluride is characterized by two distinct phases: conventional insulating phase and topological insulating phase with helical edge states. The system undergoes a topological quantum phase transition from one phase to the other, tuned by the critical geometric parameters of the quantum well. It is shown that the quantum states in each phase exhibit distinct flavors of Bloch oscillations, depending strongly on the geometric parameters and crystal momentum of the system. In particular, the group and Berry velocities and the real-space trajectories exhibit pronounced Bloch oscillations. Interestingly, the x - and y -components of the group velocity are interchanged by interchanging their corresponding components of the crystal momentum. In addition, a Gaussian wave packet undergoes distinct time evolution in each quantum phase of the HgTe quantum well. Moreover, the effects of applied in-plane electric and transverse magnetic fields are determined within the framework of Newtonian mechanics, leading to the geometric visualization of such an oscillatory motion. We find that in the presence of both applied in-plane electric and transverse magnetic fields simultaneously, the system undergoes a dynamic phase transition between confined and de-confined states, tuned by the relative strength of the fields. It is argued that the distinct Bloch oscillations originate from the peculiar band structure of HgTe quantum wells in each quantum phase. Furthermore, we find that the direct-current drift velocity in each quantum phase exhibits negative differential conductivity, a hallmark of the Bloch oscillation regime. [ABSTRACT FROM AUTHOR]

The high-pressure synthesis of double-core nanothreads derived from pseudo-stilbene crystals represents a captivating approach to isolate within the thread chromophores or functional groups without altering its mechanical properties. These entities can be effectively utilized to finely tune optical properties or as preferential sites for functionalization. Bibenzyl, being isostructural with other members of this class, represents the ideal system for building co-crystals from which we can synthesize double-core nanothreads wherein bridging chromophores, such as the azo or ethylene moieties, are embedded in the desired concentration within a fully saturated environment. To achieve this, a critical step is the preliminary characterization of the high-pressure behavior of crystalline bibenzyl. We report here an accurate investigation performed through state-of-the-art spectroscopic techniques, Raman and Fourier transform infrared spectroscopy, and x-ray diffraction up to 40 GPa. Our findings reveal a strongly anisotropic compression of the crystal, which determines, at pressures between 1 and 2 GPa, consistent modifications of the vibrational spectrum, possibly related to a torsional distortion of the molecules. A phase transition is detected between 9 and 10 GPa, leading to a high pressure phase where, above 24 GPa, the nanothread formation is observed. However, the observed reaction was limited in extent and required significantly higher pressures in comparison to other members of the pseudo-stilbene family. This comprehensive study is imperative in laying the foundation for future endeavors, aiming to synthesize double-core nanothreads from pseudo-stilbene crystals, and provides crucial insights into the high-pressure behavior and phase transitions of crystalline bibenzyl. [ABSTRACT FROM AUTHOR]

Tungstates and molybdates possessing the scheelite- and wolframite-type (if present) structures hold a significant functional value. Their high-pressure phase diagrams are very complicated and controversial, and even some parts have not been characterized yet. In this study, we investigate the sequence of pressure driven structural phase transitions up to 100 GPa in these tungstate and molybdate families via first-principles structure predictions. Based on our structural predictions, it is possible for isostructural tungstates and molybdates to exhibit a phase transition sequence that is either similar or identical. Examples of these compounds are CaWO4, CaMoO4, and CdMoO4, in addition to EuWO4 and EuMoO4. However, the phase transition sequences of some tungstates and molybdates, especially those with different divalent cations, display noteworthy variations, revealing the intricate influence of ionic radii and electronic properties on crystal configurations. To obtain a deeper understanding of the high-pressure phase transition behavior of tungstates and molybdates, we analyze the high-pressure phase diagrams of MgWO4, SrWO4, and CaMoO4, representative examples of wolframite-type tungstate, scheelite-type tungstate, and scheelite-type molybdate, respectively, using x-ray powder diffraction. Our x-ray diffraction experiments and structure predictions consistently verify that the orthorhombic Cmca phase is a high-pressure phase of SrWO4. Structural configurations and mechanical properties of these predicted structures are discussed, and electronic properties are given. This study could have important implications for the fields of seismology and geophysics, as well as the utilization of these materials in various capacities, such as photocatalysts, photoanodes, and phosphors. [ABSTRACT FROM AUTHOR]

This study is concerned with a theory of two-step nucleation and growth of crystals in a metastable liquid. This mechanism is that crystalline nuclei formation occurs in dense liquid clusters suspended in the solution. These clusters contain higher solution concentration and viscosity, leading to a lower surface free energy barrier and faster phase transition route. The theory is based on growth laws of crystals during the two-step bulk phase transformation. At the initial stage, the crystals evolve in a diffusion-limited environment with almost unchanged supersaturation. At the second stage, they become larger, move beyond these clusters, and evolve in accordance with a hyperbolic tangent law. A generalized particle growth law joining the first and second stages is obtained by stitching the diffusion limited and hyperbolic tangent laws. On this basis, an integrodifferential model of the evolution of a polydisperse ensemble of crystals was formulated and solved. The crystal-size distribution function increases and the solution supersaturation remains practically unchanged until the particle size corresponds to a transition in the particle growth rate from a diffusion-limited branch to a hyperbolic tangent branch. This is followed by an increase in the crystal growth rate, a decrease in the distribution function and solution supersaturation. Then the distribution function increases up to the maximum size of crystals grown in the solution. A sufficiently long time interval of almost constant supersaturation and the N-shaped behavior of the distribution function are the consequences of a two-step nucleation and growth mechanisms. [ABSTRACT FROM AUTHOR]

Chemical pressure is widely applied to antiferroelectrics (AFEs) as a criterion to enhance their antiferroelectricity. However, NaNbO3 (NN)-based ceramic with well-defined double polarization hysteresis (P–E) loops was rarely reported based on this strategy, and the effect of chemical pressure on antiferroelectricity remains to be understood. In this work, the Me cations (Me is Ti, Sn, Zr) with different ionic radii were introduced into the component system 0.76NaNbO3–0.20AgNbO3–0.04CaMeO3 to tune the negative chemical pressure and investigate its effect on antiferroelectricity. The enhancement of negative chemical pressure can effectively stabilize the AFE phase and reduce hysteresis, as revealed by the P–E loops and dielectric properties, which is further confirmed by the change in crystal lattice parameters and in situ Raman spectra. Rietveld refinement of x-ray powder diffraction reveals that the enhanced negative chemical pressure mainly reduces the cation off-centering displacement and [BO6] octahedral tilting angles. As a result, the 0.76NaNbO3–0.20AgNbO3–0.04CaZrO3 exhibits good reversibility of the electric field-induced antiferroelectric–ferroelectric phase transition and well-defined double P–E loops. This work reveals the underlying mechanism of chemical pressure and provides an effective way of discovering new NN-based AFEs. [ABSTRACT FROM AUTHOR]

Nb 3 Sn and V 3 Si thin films are promising candidates for the next generation of superconducting radio-frequency (SRF) cavities. However, sputtered films often suffer from stoichiometry and strain issues. This exploratory study investigates the structural and chemical effects of thermal annealing, both i n − s i t u and post-sputtering, on DC-sputtered Nb 3 Sn and V 3 Si films with varying thicknesses, deposited on Nb or Cu substrates. Building upon our initial studies [Howard et al., Proceedings of the SRF'21, East Lansing, MI (JACoW, 2021), p. 82.], we provide fundamental insights into recrystallization, phase changes, and the issues of stoichiometry and strain. Through annealing at 950 ° C, we have successfully enabled the recrystallization of 100 nm thin Nb 3 Sn films on Nb substrates, yielding stoichiometric and strain-free grains. For 2 μ m thick films, elevated annealing temperatures led to the removal of internal strain and a slight increase in grain size. Moreover, annealing enabled a phase transformation from an unstable to a stable structure in V 3 Si films, while we observed significant Sn loss in 2 μ m thick Nb 3 Sn films after high-temperature annealing. Similarly, annealing films atop Cu substrates resulted in notable Sn and Si loss due to the generation of Cu–Sn and Cu–Si phases, followed by evaporation. These results encourage us to refine our process to obtain high-quality sputtered films for SRF use. [ABSTRACT FROM AUTHOR]

Single-turn coil (STC) is a destructive pulse magnet aiming at a 100–300 T ultra-high magnetic field. A thermal–electrical coupling model, in which the solid–liquid phase transition process is considered, is proposed. The effects of solid–liquid phase transition on pressure, temperature, and electrical conductivity are investigated. The results show that the compressed and stretched regions coexist simultaneously, and the distribution of both regions changes with time during discharging. Moreover, the region with the highest current density is inside the conductor, since the phase transition reduces the electrical conductivity of the region near the inner surface of STCs. By comparison, the simulation results are highly consistent with the measured data, and the necessity of considering the phase transition process is validated. The results obtained in this work are helpful for understanding the thermodynamic process of STCs during discharge. [ABSTRACT FROM AUTHOR]