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Pentacene is an important model organic semiconductor in both the singlet exciton fission (SF) and organic electronics communities. We have investigated the effect of changing crystal structure on the SF process, generating multiple triplet excitons from an initial singlet exciton, and subsequent triplet recombination. Unlike for similar organic semiconductors that have strong SF sensitive to polymorphism, we find almost no quantitative difference between the kinetics of triplet pair (TT) formation in the two dominant polymorphs of pentacene. Both pairwise dimer coupling and momentum-space crystal models predict much faster TT formation from the bright singlet excited state of the Bulk vs ThinFilm polymorph, contrasting with the experiment. GW and Bethe–Salpeter equation calculations, including exciton–phonon coupling, reveal that ultrafast phonon-driven transitions in the ThinFilm polymorph compensate the intrinsically slower purely Coulomb-mediated TT formation channel, rationalizing the similarity in observed rates. Taking into account the influence of subtle structural distinctions on both the direct and phonon-mediated SF pathways reveals a predictive capability to these methods, expected to be applicable to a wide variety of molecular crystals. [ABSTRACT FROM AUTHOR]

It has been recently shown that 2D systems can exhibit crystalline phases with long-range translational order showcasing a striking violation of the Hohenberg–Mermin–Wagner (HMW) theorem, which is valid at equilibrium. This is made possible by athermal driving mechanisms that inject energy into the system without exciting long wavelength modes of the density field, thereby inducing hyperuniformity. However, as thermal fluctuations are superimposed on the non-equilibrium driving, long-range translational order is inevitably lost. Here, we discuss the possibility of exploiting non-equilibrium effects to suppress arbitrarily large density fluctuations even when a global thermal bath is coupled to the system. We introduce a model of a harmonic crystal driven both by a global thermal bath and by a momentum conserving noise, where the typical observables related to density fluctuations and long-range translational order can be analytically derived and put in relation. This model allows us to rationalize the violation of the HMW theorem observed in previous studies through the prediction of large-wavelength phonons, which thermalize at a vanishing effective temperature when the global bath is switched off. The conceptual framework introduced through this theory is then applied to numerical simulations of a hard-disk solid in contact with a thermal bath and driven out-of-equilibrium by active collisions. Our numerical analysis demonstrates how varying driving and dissipative parameters can lead to an arbitrary enhancement of the quasi-long-range order in the system regardless of the applied global noise amplitude. Finally, we outline a possible experimental procedure to apply our results to a realistic granular system. [ABSTRACT FROM AUTHOR]

Crystal surfaces play a pivotal role in governing various significant processes, such as adsorption, nucleation, wetting, friction, and wear. A fundamental property that influences these processes is the surface free energy, γ. We have directly calculated γ(T) for low-index faces of Lennard-Jones (LJ), germanium, and silicon crystals along their sublimation lines using the computational cleavage technique. Our calculations agree well with experimental values for Si(111) and Ge(111), highlighting the accuracy of the method and models used. For LJ crystals, we identified a premelting onset at Tpm = 0.75Tm, marked by a sharp increase in atom mobility within the second outermost surface layer. Notably, Tpm closely aligned with the endpoint of the LJ melting line at negative pressures, Tend = 0.76Tm. We hypothesize that the emergence and coexistence of a liquid film atop the LJ crystal at Tpm < T < Tm correspond to the metastable melting line under negative pressures experienced by stretched crystal surfaces. Furthermore, our study of thin LJ crystal slabs reveals that premelting-induced failure leads to recrystallization below the homogeneous freezing limit, offering a promising avenue to explore crystal nucleation and growth at extremely deep supercoolings. Finally, no evidence of premelting was detected in the model crystals of Ge and Si, which is consistent with the experimental observations. Overall, our findings offer valuable insights into crystal surface phenomena at the atomic scale. [ABSTRACT FROM AUTHOR]

We have measured diffuse scattering in a single crystal of Cd0.9Zn0.1Te using a state-of-the-art laboratory diffractometer. A large-box atomistic simulation of a model crystal is used in conjunction with Monte Carlo modeling and the Kirkwood potential. A combination of structural relaxation in the presence of the dopant and thermal motion results in good qualitative agreement between the computed diffraction patterns of the model crystal and the measured x-ray patterns. This is shown to be rather distinct from the diffuse scattering arising from purely structural relaxations or thermal motion only. The atoms are shown to displace predominantly in ⟨1,1,1⟩ and ⟨1,0,0⟩ type directions. Our approach to Monte Carlo modeling can easily be extended to more complex defect structures to incorporate, e.g., chemical ordering on the Cd/Zn sublattice, more than one species of dopant or vacancies. [ABSTRACT FROM AUTHOR]

High-fidelity constitutive models are critical for accurate meso-scale continuum modeling and prediction of shock initiation of crystalline energetic materials (EMs). While empirically calibrated or atomistic-guided anisotropic elastoplastic models of EM such as cyclotetramethylene-tetranitramine (HMX) and cyclotrimethylene-trinitramine (RDX) capture important micromechanical phenomena (such as dislocation evolution, slip-resistance, and anisotropic elasticity), the computational cost of using anisotropic single-crystal plasticity models can become prohibitive for meso-scale computations of void-collapse and hotspot formation in microstructures. Thermo-mechanically representative, isotropic, pressure, temperature, and rate-dependent material constitutive models are practical alternatives for meso-scale simulations of the shock response of microstructures. To this end, this work constructs physically consistent isotropic plasticity from anisotropic single-crystal plasticity models for HMX and RDX. State-of-the-art crystal plasticity models for HMX and RDX are used to compute the stress states in single crystals oriented in three different directions relative to shocks generated by impact at velocities ranging from 100 to 1000 m/s. Post-shock von Mises stress fields for the three orientations are then used to calibrate the strain-rate hardening coefficient and the reference strain rate for a rate-dependent Johnson–Cook (JC) yield surface model. We compare the pressures and the post-shock von Mises stresses between the JC and the anisotropic models to show that the isotropic computations closely approximate the averaged deformation response of the three different crystal orientations. We then model the interaction of a shock generated by a 500 m/s impact with a 0.5 μm void and show that the pressures and the deviatoric stresses obtained using the isotropic model closely match those computed from anisotropic models for both HMX and RDX. The resulting isotropic J2 plastic flow model for HMX and RDX can be employed to perform meso-scale simulations for energy localization due to shear bands and void collapse in the two materials. [ABSTRACT FROM AUTHOR]

The thermal hysteresis exhibited in plastic crystal compounds greatly reduces their cyclic efficiency, limiting their potential for replacing current environmentally harmful refrigerants. A mechanistic understanding of the origins of this hysteresis has yet to be established. Here, we systematically investigate the transformation kinetics of the model plastic crystal, neopentyl glycol (NPG), through microscopic and calorimetric techniques. We reveal an asymmetry between the forward (heating) and reverse (cooling) transitions. We also demonstrate that the forward transformation is rate-limited by the rate of growth of rotationally disordered domains. In contrast, the reverse transformation is rate-limited by the nucleation of the ordered crystal domain, demonstrated by the sharp exothermic peaks in calorimetry and rapid self-nucleation phenomena observed optically. This nucleation limitation is largely responsible for the large thermal hysteresis in NPG, which we observe to be as large as 16.7 °C for an approximately 10 mg sample cooled at 0.5 °C min−1. These findings demonstrate the underlying origin of the thermal hysteresis and introduce a direction to mitigate hysteresis in plastic crystal transformations. [ABSTRACT FROM AUTHOR]

The magnetocrystalline anisotropy energy of atomically ordered L10 FeNi (the meteoritic mineral tetrataenite) is studied within a first-principles electronic structure framework. Two compositions are examined: equiatomic Fe 0.5 Ni 0.5 and an Fe-rich composition, Fe 0.56 Ni 0.44 . It is confirmed that, for the single crystals modeled in this work, the leading-order anisotropy coefficient K 1 dominates the higher-order coefficients K 2 and K 3. To enable comparison with experiment, the effects of both imperfect atomic long-range order and finite temperature are included. While our computational results initially appear to undershoot the measured experimental values for this system, careful scrutiny of the original analysis due to Néel et al. [J. Appl. Phys. 35, 873 (1964)] suggests that our computed value of K 1 is, in fact, consistent with experimental values, and that the noted discrepancy has its origins in the nanoscale polycrystalline, multivariant nature of experimental samples, that yields much larger values of K 2 and K 3 than expected a priori. These results provide fresh insight into the existing discrepancies in the literature regarding the value of tetrataenite's uniaxial magnetocrystalline anisotropy in both natural and synthetic samples. [ABSTRACT FROM AUTHOR]

It is known that changes on the microscopic, structural level of materials exert changes on their macroscopic properties, in particular elastic ones. This approach can be used to alter the elastic properties of materials. However, it is not easy to predict the impact of a particular change in the structure of crystals. The recent studies show that depending on the size, shape, and orientation of inclusions used, the resulting elastic properties may differ. Inclusions may enhance, weaken, or eliminate the auxetic properties in a hard sphere model. This study is focused on the influence of the spatial distribution of planar inclusions within the hard sphere crystal and its impact on its elastic properties. Periodic systems containing two nanolayer inclusions in the representative volume element, oriented orthogonally to [001]$\left[\right. 001 \left]\right. $‐direction and in various spatial ordering, are considered. It has been shown that introducing layer inclusions causes the deterioration of auxetic properties in the [110][11¯0]$\left[\right. 110 \left]\right. \left[\right. 1 \bar{1} 0 \left]\right. $‐direction. However, the latter weakly depends on the spatial ordering of the inclusion layers. Moreover, changes in the size of the inclusion particles, combined with different ordering of the inclusion layers, can be used to coarsely and finely tune the elastic properties of the model crystal. [ABSTRACT FROM AUTHOR]

AbstractSelf-sustained movement has the ability to absorb energy from the external environment to maintain its own movement. In the present work, a self-sustained chaotic simple pendulum system featuring an electrothermal responsive liquid crystal elastomers fiber and a mass ball is proposed and examined. The power-on state is achieved in the system through the infusion of liquid metal into this fiber. Which enables the fiber to shrink, feeding energy into the system to compensate for the energy dissipation resulting from damping, thus allowing the system to maintain its self-sustained movement. On the basis of the existing dynamic liquid crystal elastomer model, the dynamic governing equations are established, and the movement behavior of the system under electrothermal stimulation is theoretically explored. Numerical findings suggest that the simple pendulum system presents three different movement patterns, namely stationary pattern, self-sustained oscillatory pattern, and self-sustained chaotic pattern. Moreover, five system parameters of elastic coefficient, viscosity coefficient, gravitational acceleration, shrinkage coefficient and electrothermal strength are examined. The present work can contribute to a better understanding of self-sustained chaotic systems driven by electrothermal responsive materials and offer guidance for further exploration of applications such as chaos machine, and mind-brain chaos analysis. [ABSTRACT FROM AUTHOR]

This article investigates the interaction of nematic liquid crystals modeled by a simplified Ericksen-Leslie model with a rigid body. It is shown that this problem is locally strongly well-posed, and that it also admits a unique, global strong solution for initial data close to constant equilibria. The proof of the global strong solution relies on a new splitting method for the director in a mean value zero and average part. [ABSTRACT FROM AUTHOR]

Conventional refinement strategies used for three-dimensional electron diffraction (3D ED) data disregard the bonding effects between the atoms in a molecule by assuming a pure spherical model called the Independent Atom model (IAM) and may lead to an inaccurate or biased structure. Here we show that it is possible to perform a refinement going beyond the IAM with electron diffraction data. We perform kappa refinement which models charge transfers between atoms while assuming a spherical model. We demonstrate the procedure by analysing five inorganic samples; quartz, natrolite, borane, lutecium aluminium garnet, and caesium lead bromide. Implementation of kappa refinement improved the structure model obtained over conventional IAM refinements and provided information on the ionisation of atoms. The results were validated against periodic DFT calculations. The work presents an extension of the conventional refinement of 3D ED data for a more accurate structure model which enables charge density information to be extracted. Conventional refinement strategies for 3D electron diffraction data (3D ED) disregard bonding effects between the atoms in molecules by assuming a pure spherical model. Here authors introduce the kappa refinement strategy to gain insights into crystal structure models using 3D ED data collected on submicrometric crystals. [ABSTRACT FROM AUTHOR]

Control of thermal transport in colloidal crystals plays an important role in modern technologies. A deeper understanding of the governing heat transport processes in various systems, such as polydisperse colloidal crystals, is required. This study shows how strongly the particle size polydispersity of a model colloidal crystal influences the thermal conductivity. The thermal conductivity of model colloidal crystals has been calculated using molecular dynamics simulations. The model crystals created by particles interacting through Yukawa (screened-Coulomb) interaction are assumed to have a face-centered cubic structure. The influence of the Debye screening length, contact potential, and particle size polydispersity on the thermal conductivity of Yukawa crystals was investigated. It was found that an increase in particle size polydispersity causes a strong—almost fivefold—decrease in the thermal conductivity of Yukawa crystals. In addition, the obtained results showed that the effect of the particle size polydispersity on reducing the thermal conductivity of Yukawa crystals is stronger than changes in values of the Debye screening length or the contact potential. [ABSTRACT FROM AUTHOR]

Classical scoring functions may exhibit low accuracy in determining ligand binding affinity for proteins. The availability of both protein–ligand structures and affinity data make it possible to develop machine‐learning models focused on specific protein systems with superior predictive performance. Here, we report a new methodology named SAnDReS that combines AutoDock Vina 1.2 with 54 regression methods available in Scikit‐Learn to calculate binding affinity based on protein–ligand structures. This approach allows exploration of the scoring function space. SAnDReS generates machine‐learning models based on crystal, docked, and AlphaFold‐generated structures. As a proof of concept, we examine the performance of SAnDReS‐generated models in three case studies. For all three cases, our models outperformed classical scoring functions. Also, SAnDReS‐generated models showed predictive performance close to or better than other machine‐learning models such as KDEEP, CSM‐lig, and ΔVinaRF20. SAnDReS 2.0 is available to download at https://github.com/azevedolab/sandres. [ABSTRACT FROM AUTHOR]

AbstractA micro-rheological integration experiment was conducted on model oils without asphaltene and with 0.05 wt% asphaltene. The study examined the viscosity-temperature characteristics of both model oils under different cooling rates and shear rates. Significant changes were observed in the viscosity-temperature curve of the asphaltene-containing model oil. At low shear rates, a distinct wavelet peak was identified in the temperature range of 37-30 °C, where viscosity initially increased, then decreased, and subsequently increased again. This wavelet peak diminished with the increasing shear rate, eventually forming a “buffer platform”. The underlying mechanism was attributed to asphaltene altering the wax crystal behavior from “uniform precipitation network structure formation” to “formation of unstable large aggregates - dissociation into multiple small stable aggregates - growth into larger stable aggregates.” In addition, the wax precipitation rate remained constant in the model oil without asphaltene, while in the asphaltene-containing model oil, the rate significantly accelerated between 34.5 °C and 32.5 °C. And the asphaltenes promoted the formation of small wax crystal particles but inhibited the growth of wax crystal particles. [ABSTRACT FROM AUTHOR]

As part of a much larger study on non‐covalent interactions in binary adducts, we have explored the solid‐state structures of bromopentafluorobenzene (C6F5Br) using differential scanning calorimetry (DSC), variable‐temperature powder X‐ray diffraction (VT‐PXRD), and single‐crystal X‐ray diffraction (SXD). DSC data initially indicated a single solid‐state phase below the freezing point, but revealed additional weak transitions upon heating. The crystal structures of three solid‐state phases have been solved. The SXD data showed that phases I and IV are centrosymmetric, whilst phase II is polar. However, the structure of phase III remains elusive due to the changing phase behaviour of C6F5Br that is determined as much as by kinetics as thermodynamics. The results underline the need for multiple analytical techniques to study non‐covalent interactions and offer valuable data for refining computational models in crystal structure prediction and machine learning. A comparison with the iodinated counterpart is also made. [ABSTRACT FROM AUTHOR]

A nonlocal phase-field crystal (NPFC) model is presented as a nonlocal counterpart of the local phase-field crystal (LPFC) model and a special case of the structural PFC (XPFC) derived from classical field theory for crystal growth and phase transition. The NPFC incorporates a finite range of spatial nonlocal interactions that can account for both repulsive and attractive effects. The specific form is data-driven and determined by a fitting to the materials structure factor, which can be much more accurate than the LPFC and previously proposed fractional variant. In particular, it is able to match the experimental data of the structure factor up to the second peak, an achievement not possible with other PFC variants studied in the literature. Both LPFC and fractional PFC (FPFC) are also shown to be distinct scaling limits of the NPFC, which reflects the generality. The advantage of NPFC in retaining material properties suggests that it may be more suitable for characterizing liquid–solid transition systems. Moreover, we study numerical discretizations using Fourier spectral methods, which are shown to be convergent and asymptotically compatible, making them robust numerical discretizations across different parameter ranges. Numerical experiments are given in the two-dimensional case to demonstrate the effectiveness of the NPFC in simulating crystal structures and grain boundaries. [ABSTRACT FROM AUTHOR]

Non-classical pyriboles (NCPs) have tetrahedral silicate chains (Ibeam) of multiplicity higher than single (pyroxene) or double (amphibole) Ibeams and are known from amphiboles in altered mafic-ultramafic complexes. NCPs, their polysomatic sequences, and inherent chain-width disorder are petrogenetic tools for interpreting igneous and metamorphic processes. Magnetite, a refractory mineral that can trap and preserve NCPs is a major constituent of iron oxide-copper-gold (IOCG) deposits. We undertook a nanoscale study to show that NCPs and amphiboles are hosted within magnetite cores from the Jatobá Ni-bearing IOCG deposit, Carajás Mineral Province, Brazil. Monoclinic amphiboles and NCPs form polysomatic intergrowths or occur as sparse inclusions along {111}magnetite. There are two chemical populations of amphiboles: Mg-Fe- and Ca-(Al)-amphiboles, the latter including Ce-bearing Mg-hornblende and (ferro)tschermakite. The occurrence contains one of the widest ranges of chain silicates ever recorded, from simple intergrowths of single to triple Ibeam zippers, including pyroxene slabs, to longer NCP polysomes up to 15-Ibeam chains. Clinojimthompsonite (Cjim) is observed for the first time within magnetite. Although no discrete polysomes could be defined, the NCP-amphibole intergrowths have compositions between Mg-Fe amphiboles and Cjim based on Ibeam averages of 2.5–2.7. Relationships between increase in the number of C and A cations from amphibole (2-Ibeam) to n chain silicates (nIbeam) are formulated as nIbeam = T(2 + n) = C(5 + 3n) = A(1 + n), n = integer. Empirical models of crystal structures, validated by STEM simulation, are shown for 4- and 5-Ibeam chain silicates. Co-crystallization of double- and triple-chain silicate structures with rhythmic intergrowths as larger blocks along b is often accompanied by rhythmic Ca-Fe zonation along a, supporting primary NCP crystallization via self-patterning during amphibole growth within magnetite in a close-to-equilibrium system. Chain-width disorder is documented from defects including planar faults, derailments, jogs, and swells. Violations of zipper termination rules indicate primary growth rather than replacement. Amphibole-NCPs inclusions support a multi-stage evolution for Jatobá magnetite. They formed during the first cycle of magnetite overprinting within a mafic/ultramafic lithology that records syn-shearing events. Subsequent formation of calcic-amphiboles, including Ce-bearing species, indicate IOCG-related fluids at the onset of mineralization. (Ferro) tschermakite formed at ~7.5 kbar during high-pressure shearing is preserved during main ore deposition. The multi-stage amphibole-NCPs generations in magnetite revealed by our nanoscale study emphasize the interpretive value of magnetite for overprinting events in terranes with protracted geological histories. Analogous NCPs are likely to be abundant in magnetite from magmatic-hydrothermal deposits hosted by greenstone belts and altered mafic/ultramafic complexes. Likewise, discovery of Ce-rich hornblende provides new avenues to understand the early, alkali-calcic alteration stages of IOCG systems and models for REE incorporation into, and subsequent release from chain silicates. [ABSTRACT FROM AUTHOR]

The recent uniaxial micron-compression experiments exhibit the size effect and stochastic phenomenon such as stair-like fluctuation of the strain for the plasticity deformation of the single-crystal micropillars. Nevertheless, the current crystal plasticity theories fail to predict and characterize these phenomena due to lack of consideration of the related physical mechanisms. To compensate for such deficiency, this paper mainly aims to establish a dislocation-based crystal plasticity model for the single-crystal micropillars in the micro-compression to characterize the jerky fluctuation features by considering variational and stochastic micro-boundary conditions, which are controlled the dislocation source length. The new model is applied to investigate the size effect and stair-like fluctuation of the strain for single-crystal Ni with size from 2 to 20 μm by the finite element analysis. The predicted intermittent flows match well with those by experimental observations during the plastic flow. The simulation results reveal that the stress and the amplitude of the strain burst show obvious size effect and stochastic behavior. [ABSTRACT FROM AUTHOR]

Understanding the effective diffusion coefficient (D) is crucial for describing atomic transport during crystal nucleation in supercooled liquids and glasses. However, pinpointing the key structural units driving crystallization in intricate, multicomponent glass-formers remains a challenge. This study presents a novel analysis of lithium diborate (Li₂O·2 B₂O₃ - LB₂) crystallization in supercooled and glassy states by using available viscosity and crystallization data for samples of the same batch. An original key feature is that the nucleation rates were measured using a single-stage rather than the traditional double-stage heat treatment. We compared three proxies for D : D η obtained from viscosity, D U derived from crystal growth rates, and D τ estimated from nucleation time-lags. Our analysis revealed that at deep supercoolings, below the glass transition temperature, D U and D τ yield similar steady-state nucleation rate estimates, which significantly exceed those predicted by using D η (the most frequently used diffusion proxy). This result suggests that the atomic jumps governing crystal nucleation may be comparable to those in crystal growth, but distinct from those associated with cooperative rearrangements controlling viscous flow. Additionally, the estimated kinetic spinodal temperature (T k s) is above the Kauzmann temperature T k , implying that crystal nucleation precedes relaxation to the supercooled liquid state, circumventing the entropy paradox and corroborating recent MD simulations for other substances. These findings are valuable for refining theoretical models of crystal nucleation and highlight the complexities of the glassy state. [ABSTRACT FROM AUTHOR]

Integrated Computational Materials Engineering (ICME) is a set of methodologies utilized by researchers and engineers assisting the study of material behaviour during production processes and/or service. ICME aligns with societal efforts for the twin green and digital transitions while improving the sustainability and cost efficiency of relevant products/processes. A significant link of the ICME chain, especially for metallic materials, is the crystal plasticity (CP) formulation. This review examines firstly the progress CP has made since its conceptualization and secondly the relevant thematic areas of its utilization and portraits them in a concise and condensed manner. CP is a proven tool able to capture complex phenomena and to provide realistic results, while elucidating on the material behaviour under complex loading conditions. To this end, a significant number of formulations falling under CP, each with their unique strengths and weaknesses, is offered. It is a developing field and there are still efforts to improve the models in various terms. One of the biggest struggles in setting up a CP simulation, especially a physics-based one, is the definition of the proper values for the relevant parameters. This review provides valuable data tables with indicative values. [ABSTRACT FROM AUTHOR]

In actual underground rock engineering, to prevent the deformation and damage of the rock mass, rock bolt reinforcement technology is commonly employed to maintain the stability of the surrounding rock. Therefore, studying the anchoring and crack-stopping effect of rock bolts on fractured granite rock mass is essential. It can provide significant reference and support for the design of underground engineering, engineering safety assessment, the theory of rock mechanics, and resource development. In this study, indoor experiments are combined with numerical simulations to explore the impact of fracture dip angles on the mechanical behavior of unanchored and anchored granite samples from both macroscopic and microscopic perspectives. It also investigates the evolution of the anchoring and crack-stopping effect of rock bolts on granite containing fractures with different dip angles. The results show that the load-displacement trends, displacement fields, and debris fields from indoor experiments and numerical simulations are highly similar. Additionally, it was discovered that, in comparison to the unanchored samples, the anchored samples with fractures at various angles all exhibited a higher degree of tensile failure rather than shear failure that propagates diagonally across the samples from the regions around the fracture tips. This finding verifies the effectiveness of the numerical model parameter calibration. At the same time, it was observed that the internal force chain value level in the anchored samples is higher than in the unanchored samples, indicating that the anchored samples possess greater load-bearing capacity. Furthermore, as the angle αs increases, the reinforcing and crack-stopping effects of the rock bolts become increasingly less pronounced. [ABSTRACT FROM AUTHOR]

2D Ruddlesden‐Popper perovskites (RPP) with formamidinium‐cesium (FAC) alloyed cations possess powerful thermal‐moisture stability. However, their photovoltaic performance is hindered by the elusive spatial heterogeneity at multiscale lengths, highly associated with their coupled charge selective contacts. Herein, it reports on how the rational formation of self‐assembly molecules (SAMs) govern the orderliness of the spatial heterogeneity and crystal growth model in FACs‐RPP films, which is proposed to dictate the charge‐carrier dynamics. Unlike the disordered RPP film driven by the amorphous polymeric contacts, the laterally ordered crystallized SAM contacts facilitate a spatially ordered 2D/3D heterogeneity of FACs‐RPP film in long range, where distinct minor 2D phases are tightly coupled in short range. Such ordered heterogeneity can improve the energy transfer efficiency, facilitating the charge‐carrier dynamics in a well‐aligned 2D/3D landscape is discovered. Finally, the champion solar cells using selective SAM‐based FACs‐RPP films (n = 5) yield an efficiency of 18.85% (certified 18.19%) and excellent damp‐heat/operational stability, ranking in the top league of reported 2D RPP solar cells. More importantly, this SAM‐based principle can be adapted to diverse 2D structures, active areas, and substrate types. This work provides design directions for leveraging bottom‐selective contacts to tune spatial heterogeneity in state‐of‐the‐art 2D RPP optoelectronics. [ABSTRACT FROM AUTHOR]

This research utilizes both single crystal and polycrystalline models to probe the fatigue crack propagation mechanism in pure silver via molecular dynamics (MD) simulations. A comprehensive validation approach at both micro and macro scales, incorporating transmission electron microscopy (TEM), electron backscatter diffraction (EBSD), and compact tension (CT) specimen fatigue testing, is developed to verify the reliability of simulation models and results. Simulation findings indicate that the initial crack orientation significantly influences crack propagation. As the crack advances within the crystal, two primary crack propagation mechanisms are discerned: (1) nano-voids appear at the crack tip, and the crack propagates by continuously aggregating with the nano-voids ahead; (2) the formation of Stair-rod dislocations and V-shape stacking faults due to dislocation reactions and slip band movements impedes crack propagation, accompanied by the dislocation reaction of Shockley partial dislocations ( 1 6 <112>) generating Hirth dislocations ( 1 6 <110>). The dislocation reaction is verified through the dislocation analysis of the crack tip area of the CT specimen after fatigue experiment by using TEM. In addition, the results of this study show that the angle between the direction of crack propagation and the grain boundary affects the fatigue crack propagation, e.g. when the angle is less than 60°, the crack rapidly propagates along the grain boundary. The orientation distribution function (ODF) results of EBSD can verify that the polycrystalline model containing 30 grains is a reliable model for the MD simulation of behavior of the crack tip of CT specimen. Lastly, the Paris law constants for pure silver are determined as m = 3.72 and lg C = − 10.77, providing a reference for the fatigue analysis and life prediction of silver components or silver soldering pots in engineering applications. [ABSTRACT FROM AUTHOR]

Copyright of China Mining Magazine is the property of China Mining Magazine Co., Ltd. and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

It is of substantial scientific significance and practical value to reveal and understand the multiscale mechanical properties and intrinsic mechanisms of medium-entropy alloys (MEAs) under high strain rates and pressures. In this study, the mechanical responses and deformation mechanisms of an equiatomic CoCrNi MEA are investigated utilizing magnetically driven ramp wave compression (RWC) with a strain rate of 105 s−1. The CoCrNi MEA demonstrates excellent dynamic mechanical responses and yield strength under RWC compared with other advanced materials. Multiscale characterizations reveal that grain refinement and abundant micromechanisms, including dislocation slip, stacking faults, nanotwin network, and Lomer–Cottrell locks, collectively contribute to its excellent performance during RWC. Furthermore, dense deformation twins and shear bands intersect, forming a weave-like microstructure that can disperse deformation and enhance plasticity. On the basis of these observations, we develop a modified crystal plasticity model with coupled dislocation and twinning mechanisms, providing a relatively accurate quantitative description of the multiscale behavior under RWC. The results of simulations indicate that the activation of multilevel microstructures in CoCrNi MEA is primarily attributable to stress inhomogeneities and localized strain during RWC. Our research offers valuable insights into the dynamic mechanical responses of CoCrNi MEA, positioning it as a promising material for use under extreme dynamic conditions. [ABSTRACT FROM AUTHOR]

Copyright of Chinese Journal of Liquid Crystal & Displays is the property of Chinese Journal of Liquid Crystal & Displays and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

This study investigates the relationship between grain size and material parameters defined in the microscopic hardening laws of the phenomenological crystal plasticity model of Méric–Cailletaud. This investigation is essential for accurate cyclic loading simulations, where the grain size effect on kinematic hardening cannot be neglected. The work was carried out through finite element simulations of the macroscopic plastic behavior of six representative volume elements (RVEs), of austenitic stainless steel 316L, varying in grain size, using a model of Méric–Cailletaud, implemented within the Abaqus software. Experimental literature results serve as benchmarks for adjusting grain size-related hardening parameters. The findings reveal that the studied parameters obey the Hall–Petch law and exhibit an inverse relationship with the square root of the grain size. What is noteworthy is the effect of grain size on kinematic hardening, which differs significantly from previous studies where kinematic hardening parameters were kept constant. Additionally, parameter evolution varies notably between microstructures with coarse and fine grains. Finally, determining hardening parameter variation as a function of grain size provides us with an extended model of Méric–Cailletaud capable of predicting the local as well as the global mechanical behavior of stainless steel 316L in both monotonic and cyclic loading cases, considering the grain size effect. [ABSTRACT FROM AUTHOR]

We study the effective geometric motions of an anisotropic Ginzburg–Landau equation with a small parameter ε > 0 which characterizes the width of the transition layer. For well-prepared initial datum, we show that as ε tends to zero the solutions will develop a sharp interface limit which evolves under mean curvature flow. The bulk limits of the solutions correspond to a vector field u (x , t) which is of unit length on one side of the interface, and is zero on the other side. The proof combines the modulated energy method and weak convergence methods. In particular, by a (boundary) blow-up argument we show that u must be tangent to the sharp interface. Moreover, it solves a geometric evolution equation for the Oseen–Frank model in liquid crystals. [ABSTRACT FROM AUTHOR]

7075 aluminum alloy has been widely used because of its excellent mechanical properties. The fatigue crack acceleration induced by compressive overloading is detrimental to 7075 aluminum alloy in service, and the corresponding mechanisms are complex. To further reveal these mechanisms, the effect of microstructure on fatigue damage response ahead of the crack tip is simulated based on the damage-coupled crystal plasticity model for 7075 aluminum alloy. Results show that the ratchetting strain ahead of the crack tip at the compressive overload ratio of −3 is greater than that at the compressive overload ratio of −2, which is attributed to the fact that higher compressive overloading induces greater tensile residual stress ahead of the crack tip. The proportion of material points with no less than four activated slip systems increases after compressive overloading, indicating the number of activated slip systems ahead of the crack tip increases because of the compressive overload effect. This causes the dislocation multiplication rate to be faster, thereby accelerating the fatigue damage accumulation after compressive overloading. Furthermore, the effect of compressive overload changes the slip system activity, and this change in slip system activity depends on grain orientation. It is also found that for a grain ahead of the crack tip, the acceleration of fatigue damage accumulation caused by the effect of compressive overload is influenced by the orientation of its nearest neighbor grains. The findings provide further insight into the acceleration mechanisms induced by the compressive overload effect from a microscopic perspective. [ABSTRACT FROM AUTHOR]

In this paper, we announce the public release of a massively parallel, graphics processing unit (GPU)-accelerated software, which is the first to combine both coarse-grained particle simulations and field-theoretic simulations in one simulation package. MATILDA.FT (Mesoscale, Accelerated, Theoretically Informed, Langevin, Dissipative particle dynamics, and Field Theory) was designed from the ground-up to run on CUDA-enabled GPUs with Thrust library acceleration, enabling it to harness the possibility of massive parallelism to efficiently simulate systems on a mesoscopic scale. It has been used to model a variety of systems, from polymer solutions and nanoparticle-polymer interfaces to coarse-grained peptide models and liquid crystals. MATILDA.FT is written in CUDA/C++ and is object oriented, making its source-code easy to understand and extend. Here, we present an overview of the currently available features, and the logic of parallel algorithms and methods. We provide the necessary theoretical background and present examples of systems simulated using MATILDA.FT as the simulation engine. The source code, along with the documentation, additional tools, and examples, can be found on the GitHub MATILDA.FT repository. [ABSTRACT FROM AUTHOR]

In this paper, we introduce second-order numerical schemes for the modified phase field crystal (MPFC) model that are decoupled, linear, positivity-preserving, and unconditionally energy-stable. These schemes adopt a positivity-preserving auxiliary variable method to explicitly handle the nonlinear potential function, resulting in decoupled linear systems with constant coefficients at each time step. We rigorously demonstrate that the auxiliary variables remain positive throughout all time steps and prove the unconditionally energy stability of these schemes. The stability pertains to a discrete modified energy, rather than the original free energy or the pseudo energy of the MPFC system. Moreover, a detailed error analysis is provided. A series of numerical experiments are conducted to validate the accuracy and efficiency of our proposed schemes. [ABSTRACT FROM AUTHOR]

We construct Young wall models for the crystal bases of level 1 irreducible highest weight representations and Fock space representations of quantum affine algebras in types E 6 (1) , E 7 (1) and E 8 (1). In each case, Young walls consist of coloured blocks stacked inside the relevant Young wall pattern which satisfy a certain combinatorial condition. Moreover the crystal structure is described entirely in terms of adding and removing blocks. [ABSTRACT FROM AUTHOR]

The electrocatalytic performance of double perovskite-based composites can be significantly influenced by electronic interactions. In this study, the effect of electronic interaction on the electrocatalytic performance of a PrBa 0.5 Sr 0.5 Co 1.5 Fe 0.5 O 5+δ (PBSCF) double perovskite-based composite was investigated. A PBSCF-NiP composite coating was engineered to optimize the electrocatalytic hydrogen evolution performance. The tetragonal PBSCF double perovskite was synthesized using the sol-gel method, and the composite coating was prepared. The successful development of the composite coating was confirmed using advanced instruments, and the interaction between NiP and PBSCF double perovite unit cell was evaluated using double-phase crystal structural modelling. The optimized NiP-PBSCF 2 GL composite coating exhibited the lowest overpotential of 107.6 mV at a current density of 10 mA/cm2 with a Tafel slope of 83 mVdec−1. The increased electrochemically active surface area of NiP-PBSCF 2 GL was confirmed through cyclic voltammetry study, indicating excellent activity towards hydrogen evolution reaction. An electron trapping mechanism through oxygen defects centres may explain the improved composite coating's electrocatalytic efficiency. This comprehensive study provides valuable insights into the design of new materials for related applications. • A supercell of PBSCF was modeled with a unit cell of NiP situated in a vacancy site. • Two step synthetic strategy was adopted for double perovskite-based HER catalyst. • The coating exhibits a η 10 of 107.6 mV ensures superior HER activity. • The interaction between NiP and PBSCF double perovskite unit cell was evaluated. • The electrocatalytic HER efficiency was explained by electron trapping mechanism. [ABSTRACT FROM AUTHOR]

In modern materials discovery, materials are now efficiently screened using machine learning (ML) techniques with target-specific properties for meeting various engineering applications. However, a major challenge that persists with deep generative ML approach is the issue related to lattice reconstruction at the decoding phase, leading to the generation of materials with low symmetry, unfeasible atomic coordination, and triclinic behavioral properties in the crystal lattice. To address this concern, the present research makes a contribution by proposing a Lattice-Constrained Materials Generative Model (LCMGM) for designing new and polymorphic perovskite materials with crystal conformities that are consistent with predefined geometrical and thermodynamic stability constraints at the encoding phase. A comparison with baseline models such as Physics Guided Crystal Generative Model (PGCGM) and Fourier-Transformed Crystal Property (FTCP), confirms the potential of the LCMGM for improved training stability, better chemical learning effect and higher geometrical conformity. The new materials emerging from this research are Density Functional Theory (DFT) validated and openly made available in the Mendeley data repository: https://doi.org/10.17632/m262xxpgn2.1. [ABSTRACT FROM AUTHOR]

In the serviced components of a 7075 aluminum alloy, the propagation of fatigue crack can be retarded because of the overload effect; however, the corresponding retardation mechanisms are complex. To provide further insights into the retardation mechanisms of 7075 aluminum alloys, this study addresses the crack tip damage response of a cracked 7075 aluminum alloy under an overload effect. Based on the dual-scale modeling approach and the damage-coupled crystal plasticity model, the effect of the microstructure of a 7075 aluminum alloy on the damage behavior ahead of the crack tip under an overload was studied. The factors affecting fatigue damage accumulation ahead of the crack tip, such as dislocation density, the variation in the activities of slip systems, and the orientation effect of the nearest neighbor grains, are described. The results show that for the 7075 aluminum alloy, the compressive residual stress induced by the overload effect not only decreases the number of activated slip systems, but also lowers the rate of increase in dislocation density. This causes a decrease in fatigue damage accumulation during deformation. Moreover, the overload effect decreases the slip system activity as well as the resultant plastic slip; however, the decrease in plastic slip varies with the grain orientation, indicating that the overload effect depends on the grain orientation. It can also be found that both the damage strain energy release rate and lattice strain are influenced by the orientation of the nearest neighbor grains, which can eventually affect the overload effect. These findings contribute to understanding the retardation mechanisms from a microscopic perspective and provide guidance on improving the material design of a 7075 aluminum alloy to some extent. [ABSTRACT FROM AUTHOR]

In the kinematical approximation, a method for rapid numerical calculation of X-ray diffraction from thin crystalline microsystems has been developed. The speed of calculating of reciprocal space maps using this approach is three to four orders of magnitude higher than calculations based on the Takagi–Taupin equations or two-dimensional recurrence relations. Within the framework of the obtained solutions, numerical simulation of X-ray reciprocal space mapping was performed for three models of crystal chips of microsystems. [ABSTRACT FROM AUTHOR]

This paper presents a novel time-integration algorithm for dislocation-densitybased crystal plasticity models specific to body-centered cubic (b.c.c.) single crystals. The approach effectively integrates salient features of b.c.c. single crystals, including orientation- and temperature-dependent yield strength and notable non-Schmid effects, into the constitutive model. The algorithm incorporates the Newton-Raphson method in a unified iterative loop with a new convergence criterion that effectively addresses the computational complexities associated with the exponential increase in dislocation densities. Furthermore, a consistent tangent modulus has been derived, ensuring compatibility with the balance of linear momentum for displacement correction. This algorithm has been implemented as a user-subroutine UMAT within the finite element software Abaqus. Validation of the computational approach was conducted through comparisons with experimental data on α-iron single crystals. Moreover, the impact of active slip systems on the texture development of b.c.c. polycrystalline materials has been investigated using the proposed computational framework. [ABSTRACT FROM AUTHOR]

Antiferroelectric (AFE) materials are interesting due to recent discoveries of new prospective applications, although the mechanisms of the phase transitions that are at the heart of these applications remain incompletely understood. This work is devoted to the study of a single crystal of a model AFE, lead hafnate, by X‐ray diffraction with in situ application of an electric field to trigger the transition to a polar phase. Two consecutive experiments were carried out on a 35 µm thick plate with [110] surface normal orientation over a field range from 0 to 330 kV cm−1 and back. A sharp drop in the intensity of R‐ and Σ‐type reflections around 225 kV cm−1 was registered, with almost complete disappearance after 250 kV cm−1. This is compatible with a field‐induced phase transition from the AFE to the R3m polar phase, which was suggested earlier on the basis of non‐diffraction characterizations. X‐ray diffraction reveals that the AFE domains with displacements parallel to the field direction react much more smoothly to the field, gradually reducing the AFE order at very small fields instead of holding it almost constant up to the critical field value, which is naturally expected. This expectation is fulfilled for domains with other orientations, but only for the first switching cycle; in the second switching cycle the AFE order already shows a notable decrease at subcritical fields. It is suggested that these observations could be linked with the antiphase domain wall population being affected by the field, which is consistent with the observation of diffuse rods between the Γ and Σ points. Another remarkable observation is the much smoother recovery of the AFE phase compared with its sharp disappearance at the critical field. [ABSTRACT FROM AUTHOR]

Predicting crystal symmetry simply from chemical composition has remained challenging. Several machine‐learning approaches can be employed, but the predictive value of popular crystallographic databases is relatively modest due to the paucity of data and uneven distribution across the 230 space groups. In this work, virtually all crystallographic information available to science has been compiled and used to train and test multiple machine‐learning models. Composition‐driven random‐forest classification relying on a large set of descriptors showed the best performance. The predictive models for crystal system, Bravais lattice, point group and space group of inorganic compounds are made publicly available as easy‐to‐use software downloadable from https://gitlab.com/vishsoft/cosy. [ABSTRACT FROM AUTHOR]

In this paper, we first propose and study the second-order time-discrete numerical scheme for the sixth-order nonlinear parabolic problem of the square phase-field crystal model. Then, we demonstrate the two-step backward differentiation formula (BDF-2) scheme with mass conservation and energy dissipation, where the higher order nonlinear term is treated implicitly. Moreover, a rigorous error analysis is presented and we prove the optimal second-order convergence rate O (τ 2) in H 1 - norm, where τ is the time step. Finally, some numerical results are provided to confirm our theoretical analysis. [ABSTRACT FROM AUTHOR]

Understanding the dispersive properties of photonic crystals is a fundamental and well-studied problem. However, the introduction of singular permittivities and damping complicates the otherwise straightforward theory. In this paper, we study photonic crystals with a Drude–Lorentz model for the permittivity, motivated by halide perovskites. We demonstrate how the introduction of singularities and damping affects the spectral band structure and show how to interpret the notion of a "band gap" in this setting. We study a one-dimensional model for which we present explicit solutions. [ABSTRACT FROM AUTHOR]

The Xujiashan Sb deposit located at the Mufushan fold thrust belt of the Yangtze block is one of the most important Sb deposits in this district. Stibnite in this deposit contains high and various contents of Se, but research on the distribution and enrichment of Se in stibnite remains limited. This paper conducts geochemical composition, C-H-O isotopic composition, and scanning electron microscopy morphology of the Xujiashan deposit to discuss the sources of ore-forming materials and fluid, as well as the distribution and enrichment mechanisms of selenium in stibnite. The results showed that the ores have trace element compositions comparable with the wall rocks, and Sb and Se contents are significantly higher than the average carbonate rocks. The δ13CPDB values of calcite and quartz range from −12.8‰ to 5.5‰, the δ18OSMOW values range from 20.4‰ to 24‰, and the δDV-SMOW values range from −57.8‰ to −86.9‰. Trace element and isotope compositions indicate that the ore-forming materials were mainly derived from the wall rocks (sedimentary–metamorphic rocks) that S, Se, and Sb dissolved during fluid–rock interactions. The ore-forming fluids were metamorphic water produced by metamorphism, which had experienced multistage mixing with meteoric water and organic-rich fluids. Selenium substitutes for sulfur in the stibnite crystal lattice, causing rhythmically distributed Se contents in stibnite, which resulted from multistage physicochemical changes in ore-forming fluids during crystallization. The varied patterns of Se contents are the result of different cross-sections of the stibnite. [ABSTRACT FROM AUTHOR]

The well-known backward difference formula (BDF) of the third, the fourth and the fifth orders are investigated for time integration of the phase field crystal model. By building up novel discrete gradient structures of the BDF- |$\textrm{k}$| (⁠|$\textrm{k}=3,4,5$|⁠) formulas, we establish energy dissipation laws at the discrete levels and then obtain a priori solution estimates for the associated numerical schemes; however, we can not build any discrete energy dissipation law for the corresponding BDF-6 scheme because the BDF-6 formula itself does not have any discrete gradient structures. With the help of the discrete orthogonal convolution kernels and Young-type convolution inequalities, some concise |$L^{2}$| norm error estimates (with respect to the starting data in the |$L^{2}$| norm) are established via the discrete energy technique. To the best of our knowledge, this is the first time such type |$L^{2}$| norm error estimates of non-A-stable BDF schemes are obtained for nonlinear parabolic equations. Numerical examples are presented to verify and support the theoretical analysis. [ABSTRACT FROM AUTHOR]

Despite their high prediction accuracy, deep learning-based soft sensor (DLSS) models face challenges related to adversarial robustness against malicious adversarial attacks, which hinder their widespread deployment and safe application. Although adversarial training is the primary method for enhancing adversarial robustness, existing adversarial-training-based defense methods often struggle with accurately estimating transfer gradients and avoiding adversarial robust overfitting. To address these issues, we propose a novel adversarial training approach, namely domain-adaptive adversarial training (DAAT). DAAT comprises two stages: historical gradient-based adversarial attack (HGAA) and domain-adaptive training. In the first stage, HGAA incorporates historical gradient information into the iterative process of generating adversarial samples. It considers gradient similarity between iterative steps to stabilize the updating direction, resulting in improved transfer gradient estimation and stronger adversarial samples. In the second stage, a soft sensor domain-adaptive training model is developed to learn common features from adversarial and original samples through domain-adaptive training, thereby avoiding excessive leaning toward either side and enhancing the adversarial robustness of DLSS without robust overfitting. To demonstrate the effectiveness of DAAT, a DLSS model for crystal quality variables in silicon single-crystal growth manufacturing processes is used as a case study. Through DAAT, the DLSS achieves a balance between defense against adversarial samples and prediction accuracy on normal samples to some extent, offering an effective approach for enhancing the adversarial robustness of DLSS. [ABSTRACT FROM AUTHOR]

Hierarchical self‐assembly represents a powerful strategy for the fabrication of functional materials across various length scales. However, achieving precise formation of functional hierarchical assemblies remains a significant challenge and requires a profound understanding of molecular assembly interactions. In this study, we present a molecular‐level understanding of the hierarchical assembly of sequence‐defined peptoids into multidimensional functional materials, including twisted nanotube bundles serving as a highly efficient artificial light harvesting system. By employing synchrotron‐based powder X‐ray diffraction and analyzing single crystal structures of model compounds, we elucidated the molecular packing and mechanisms underlying the assembly of peptoids into multidimensional nanostructures. Our findings demonstrate that incorporating aromatic functional groups, such as tetraphenyl ethylene (TPE), at the termini of assembling peptoid sequences promotes the formation of twisted bundles of nanotubes and nanosheets, thus enabling the creation of a highly efficient artificial light harvesting system. This research exemplifies the potential of leveraging sequence‐defined synthetic polymers to translate microscopic molecular structures into macroscopic assemblies. It holds promise for the development of functional materials with precisely controlled hierarchical structures and designed functions. [ABSTRACT FROM AUTHOR]

Rutinosidase is a diglycosidase that catalyzes the cleavage of rutinose (α‐l‐Rhap‐(1→6)‐β‐d‐Glcp) from rutin or other rutinosides. It is also able to cleave β‐glucopyranosides, e. g., isoquercitrin. This enzyme has a strong transglycosylation activity and a remarkable substrate specificity. We have shown that rutinosidase from Aspergillus niger (AnRut) is able to cleave β‐glucopyranosides acylated at C‐6 of glucose (6′‐O‐acylisoquercitrin) with acetyl, benzoyl, phenylacetyl, phenylpropanoyl, cinnamoyl, vanillyl, galloyl, 4‐hydroxybenzoyl and 3‐(4‐hydroxy‐3‐methoxyphenyl)propanoyl. The release of the respective 6‐acylglucopyranoses was confirmed by HPLC/MS and NMR methods. Selected compounds, i. e., 6′‐O‐acetyl, 6′‐O‐benzoyl, and 6′‐O‐cinnamyl derivatives of isoquercitrin, were also tested as transglycosylation substrates. Only 6′‐acetylisoquercitrin and 6′‐O‐benzoylisoquercitrin underwent transglycosylations by AnRut to produce n‐butyl 6‐acetyl‐β‐d‐glucopyranoside and n‐butyl 6‐benzoyl‐β‐d‐glucopyranoside. Isoquercitrin 6′‐O‐cinnamate yielded on hydrolytic product. Molecular modeling based on the crystal structure of AnRut showed that large aromatic moieties at C‐6′ of isoquercitrin block the side tunnel of AnRut leading into its active site and thus hinder the entry of the acceptor substrate for transglycosylation. This study demonstrates the great substrate flexibility of rutinosidase at the glycone site. [ABSTRACT FROM AUTHOR]

The Debye temperature is a crucial parameter in understanding various properties of solids, including their melting temperature. This study focuses on 4H‐SiC, a material renowned for its wide bandgap and high thermal conductivity, making it ideal for high‐power electronic devices. Calculating various physical parameters for 4H‐SiC, including the Debye temperature, is crucial for semiconductor fabrication. However, it is observed that existing Debye models are unsuitable for computing the Debye temperature of 4H‐SiC. Therefore, phonon calculations alongside the Debye model to establish a new model for determining the Debye temperature of 4H‐SiC are used. This research has identified an optimal temperature range, referred to as the 'T150' model, between 150 and 160 K, which yields a Debye temperature consistent with experimental values. The newly developed "T150" model, demonstrated herein, holds the potential for determining the Debye temperatures of doped 4H‐SiC, other polytypes of 4H‐SiC, and other semiconductor materials, broadening its applicability in material science. [ABSTRACT FROM AUTHOR]