Related papers: Descriptors for thermal expansion in solids
Melting is well understood in terms of the Lindemann criterion, essentially stating that crystalline materials melt when the thermal vibrations of their atoms become such vigorous that they shake themselves free of the binding forces.…
Thermal expansion and magnetic susceptibility measurements as a function of temperature are reported for YbGaGe. Despite the fact that this material has been claimed to show zero thermal expansion over a wide temperature range, we observe…
The thermal conductivity of several diamond-like materials is calculated from a kinetic-collective model. From this approach, a thermal conductivity expression is obtained that includes a transition from a kinetic (free) to a collective…
Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From the microscopic perspective, interfacial phonon…
It is shown that equations for electrical current in solid-state thermionic and thermoelectric devices converge for devices with a width equal to the mean free path of electrons, yielding a common expression for intensive electronic…
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…
A simple extension of the thermodynamic dislocation theory to non-uniform plastic deformations is proposed for an analysis of high-temperature torsion of aluminum bars. Employing a small set of physics-based parameters, which we expect to…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
The thermoelectric performance of materials exhibits complex nonlinear dependencies on both elemental types and their proportions, rendering traditional trial-and-error approaches inefficient and time-consuming for material discovery. In…
Correlation between thermal expansions $\beta(T)$ and heat capacity $C(T)$ of atomic and molecular crystals, amorphous materials with a structural disorder, carbon nanomaterials (fullerite C$_{60}$, bundles SWCNTs of single-walled carbon…
We investigate a chain of oscillators with anharmonic on-site potentials, with long range interparticle interactions, and coupled both to external and internal stochastic thermal reservoirs of Ornstein-Uhlenbeck type. We develop an integral…
The previously proposed approach for the microscopic description of the critical behavior of Morse liquids based on the cell fluid model is applied to the case where the parameters of the Morse interaction potential correspond to alkali…
A first-principles approach called the {\it{self-consistent quasiharmonic approximation}} (SC-QHA) method is formulated to calculate the thermal expansion, thermomechanics, and thermodynamic functions of solids at finite temperatures with…
One long-standing and crucial issues in the study of quasicrystals has been to identify the physical properties characteristic of quasicrystals. The large positive temperature coefficient of thermal conductivity at temperatures above room…
We study the thermal conductivity of amorphous solids by constructing a continuum model whose degrees of freedom are propagating vibrational modes (phonons) and extended Volterra dislocation line defects with their own vibrational degrees…
The sensitivity of materials properties, particularly those of perovskite oxides, to epitaxial strain has been exploited to great advantage to create materials with new or enhanced properties. Although it has certainly been recognized that…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
The single- and multi- particle inclusive spectra for strongly inhomogeneous thermal boson systems are studied using the method of statistical operator. The thermal Wick's theorem is generalized and the analytical solution of the problem…
The efficient and economical exploitation of polymers with high thermal conductivity is essential to solve the issue of heat dissipation in organic devices. Currently, the experimental preparation of functional thermal conductivity polymers…
This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by…