Related papers: Descriptors for thermal expansion in solids

The experimental investigation of matter under extreme densities and temperatures as they occur for example in astrophysical objects and nuclear fusion applications constitutes one of the most active frontiers at the interface of material…

The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…

We have performed thermal expansion and compressibility measurements on the recently discovered superconducting material NaxCoO2*4xD2O (x=1/3) using neutron powder diffraction over the temperature range 10-295 K and the pressure range 0-0.6…

The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The…

There is an ever-growing need for predictive models for the elasto-viscoplastic deformation of solids. Our goal in this paper is to incorporate recently developed out-of-equilibrium statistical concepts into a thermodynamically consistent,…

The correct evaluation of a material property is fundamental to, on their application; they met all expectations that were designed for. In development of an expansive cement for ornamental rocks purpose, was denoted the absence of…

Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…

We theoretically investigate the enhancement of thermoelectric cooling performance in thermoelectric devices made of materials with inhomogeneous thermal conductivity, beyond the usual practice of enhancing thermoelectric figure of merit…

In thermally non-equilibrium plasmas, conventional harmonic models can significantly mispredict superelastic electron heating rates. When the vibrational temperature exceeds the gas temperature ($T_{\rm v}>T_{\rm g}$), these models…

The existing techniques of account for the phonon dispersion are computationally costly, while its impact on a variety of thermodynamic properties appears negligible. We develop a mathematical formalism, which allows for clear understanding…

Jammed packings of repulsive elastic spheres have emerged as a rich model system within which elastic properties of disordered glassy materials may be elucidated. Most of the work on these packings have focused on the case of vanishing…

Understanding electrical resistivity in metals remains a central challenge in quantifying charge transport at finite temperature. Current first-principles calculations based on the Boltzmann transport equation often match experiments, yet…

Silicon is indispensable in semiconductor industry. Understanding its high-temperature thermodynamic properties is essential both for theory and applications. However, first-principle description of high-temperature thermodynamic properties…

The mechanical response, serviceability, and load bearing capacity of materials and structural components can be adversely affected due to external stimuli, which include exposure to a corrosive chemical species, high temperatures,…

We investigate the properties of charmonia in a thermal medium, showing that with increasing temperature the decay widths of these mesons behave in a non-trivial way. Employing a potential model with interaction potential extracted from…

Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…

We find a design principle for tailoring thermal expansion properties in nearly-spherical molecular networks. Using 2D fullerene networks as a representative system, we realize positive thermal expansion along intermolecular [2\,+\,2]…

Some anisotropy in both mechanical and thermodynamical properties of bismuth is expected. A combination of density functional theory total energy calculations and density functional perturbation theory in the local density approximation is…

We point out that the $1/N$ expansion, which is widely invoked to infer properties of the $2D$ $O(N)$ models, is nonuniform in the temperature, i.e. with decreasing temperature the $1/N$ expansion truncated at a fixed order deviates more…

A definition of the Gr\"uneisen parameters for anisotropic materials is derived based on the response of phonon frequencies to uniaxial stress perturbations. This Gr\"uneisen model relates the thermal expansion in a given direction…