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Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
Any material in thermal equilibrium exhibits fundamental thermodynamic fluctuations of its mechanical and optical properties. Such thermodynamic fluctuations of length, elastic constants, and refractive index of amorphous materials -- like…
The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…
We determine analytically the dependence of the approach to thermal equilibrium of strongly coupled plasmas on the breaking of scale invariance. The theories we consider are the holographic duals to Einstein gravity coupled to a scalar with…
Over the last few decades, extensive previous studies of the nonlinear response of metal nanoparticles report a wide variation of nonlinear coefficients, thus, revealing a highly confused picture of the underlying physics. This naturally…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
In this paper we discuss the entanglement properties of a thermal non-relativistic free bosonic field. We demonstrate how to formally construct spatial modes in order to use a continuous variable separability criterion and show that the…
Jamming is a geometric phase transition occurring in dense particle systems in the absence of temperature. We use computer simulations to analyse the effect of thermal fluctuations on several signatures of the transition. We show that…
Accurate knowledge of mechanical and thermal properties of structural materials used in MEMS is essential for optimum geometric and functional design. The extraction of precise physical properties is rather complicated due to the size…
Materials with complex inner structure can be challenging to characterize in an effective way. First, it is difficult to determine the representative volume for such a heterogeneous material. Second, the effective material parameters…
The design of graphene-based composite with high thermal conductivity requires a comprehensive understanding of phonon coupling in graphene. We extended the two-temperature model to coupled groups of phonon. The study give new physical…
Origin and composition dependence of the anisotropic thermomechanical properties are elucidated for Ba1-xSrxZn2Si2O7 (BZS) solid solutions. The high-temperature phase of BZS shows negative thermal expansion (NTE) along one crystallographic…
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…
Tungsten is a promising candidate material for plasma-facing armour components in future fusion reactors. A key concern is irradiation-induced degradation of its normally excellent thermal transport properties. In this comprehensive study,…
In this study, we evaluate several classifiers and focus on selecting a minimal set of appropriate material features. Our objective is to propose and discuss general strategies for reducing the number of descriptors required for material…
Advancement in manufacturing methods enable designing so called metamaterials with a tailor-made microstructure. Microstructure affects materials response within a length-scale, where we model this behavior by using the generalized…
Nonlinear heat transfer can be exploited to reveal novel transport phenomena and thus enhance peo-ple's ability to manipulate heat flux at will. However, there hasn't been a mature discipline called nonlinear thermotics like its counterpart…
All phonons in a single crystal of NaBr were measured by inelastic neutron scattering at temperatures of 10, 300 and 700 K. Even at 300 K the phonons, especially the longitudinal-optical (LO) phonons, showed large shifts in frequencies, and…
The availability of big data in materials science offers new routes for analyzing materials properties and functions and achieving scientific understanding. Finding structure in these data that is not directly visible by standard tools and…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…