Related papers: Thermal Expansion in Dispersion-Bound Molecular Cr…
It is well established that the product of the volume coefficient of thermal expansion and the bulk modulus is nearly constant at temperatures higher than the Debye temperature. Using this approximation allows predicting the values of the…
In undercooled liquids, the anharmonicity of the interatomic potentials causes a volume increase of the inherent structures with increasing energy content. In most glass formers, this increase is stronger than the vibrational Gr\"uneisen…
Theoretically predicted linear correlation between the volume coefficient of thermal expansion and the thermal heat capacity was investigated for highly symmetrical atomic arrangements. Normalizing the data of these thermodynamic parameters…
Recent reported very high thermal conductivities in the cubic boron arsenide (BAs) and boron phosphide (BP) crystals could potentially provide a revolutionary solution in the thermal management of high power density devices. To fully…
The temperature dependence of the chiral condensate in isospin-symmetric nuclear matter at varying baryon densities is investigated starting from a realistic free energy density of the correlated nuclear many-body system. The framework is…
The thermal properties of materials are critically important to various technologies and are increasingly the target of materials design efforts. However, it is only relatively recent advances in first-principles computational techniques…
Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or…
Anomalous thermal expansion behaviour of several open frame-work compounds has been extensively investigated using the techniques of inelastic neutron scattering and lattice dynamics. These compounds involve increasing level of structural…
Electronic polarization and charge transfer effects play a crucial role in thermodynamic, structural and transport properties of room-temperature ionic liquids (RTILs). These non-additive interactions constitute a useful tool for tuning…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
Polymorphs in molecular crystals are often very close in energy, yet they may possess markedly different physical and chemical properties. The understanding and prediction of polymorphism is of paramount importance for a variety of…
We report on electronic-structure calculations for the pentacene and rubrene crystals, based on experimental crystal geometries measured at different temperatures. The results are in very good agreement with angle-resolved photoelectron…
We present a detailed study of the charge transport, optical reflectivity, and thermal transport properties of n-type PbSe crystals. A strong scattering, mobility-limiting mechanism was revealed to be at play at temperatures above 500 K.…
We present a comprehensive study of the structural properties and the thermal expansion behavior of 17 different Prussian Blue Analogs (PBAs) with compositions MII3[(M')III(CN)6]2.nH2O and MII2[FeII(CN)6].nH2O, where MII = Mn, Fe, Co, Ni,…
We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys, NiAl and PdTi. We derive the theory…
In this work we present a molecular dynamics investigation of thermal transport in a silica-gallium nitride nanocomposite. A surprising enhancement of the thermal conductivity for crystalline volume fractions larger than 5% is found, which…
By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and…
The phase behavior of poly (N-isopropylacrylamide) nanoparticles dispersed in aqueous medium is investigated as a function of temperature using static and dynamic light scattering techniques. The diameter, d of the particles, as determined…
In this review we present a brief discussion on the observational evidence in favor of the presence of temperature variations, and conclude that many planetary nebulae show spatial temperature variations that are larger than those predicted…
In nonisothermal plasma at temperature T_e>> T_i diffusion plays decisive role at conditions of smooth inhomogeneity when the inhomogeneity size is larger than the Debye radius by more than {T_e/T_i}^1/2 times. When the inhomogeneity is…