Related papers: Approximations in first-principles volumetric ther…
A quark-magnetic Ginzburg-Landau (qHGL) gradient expansion of the free energy of two-flavor inhomogeneous quark matter in a magnetic field $H$ is derived analytically. It can be applied away from the Lifshitz point, generalizing standard…
The quasiharmonic approximation is the most common method for modeling the specific heat of solids; however, it fails to capture the effects of intrinsic anharmonicity. In this study, we introduce the "elastic softening approximation," an…
Probing phonons, quasi-particle excitations and their coupling has enriched our understanding of these 2D materials and proved to be crucial for developing their potential applications. Here, we report comprehensive temperature, 4-330 K,…
The non-isothermal analysis of materials with the application of the Arrhenius equation involves temperature integration. If the frequency factor in the Arrhenius equation depends on temperature with a power-law relationship, the integral…
The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the Helmholtz free energy within the quasiharmonic…
We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Os and Ru calculated within the quasi-harmonic approximation, including Gruneisen parameters, temperature-dependent lattice parameters, thermal…
For the generalized statistical mechanics based on the Tsallis entropy, a variational perturbation approximation method with the principle of minimal sensitivity is developed by calculating the generalized free energy up to the third order…
In this paper, we first develop the projective truncation approximation (PTA) in the Green's function equation of motion (EOM) formalism for classical statistical models. To implement PTA for a given Hamiltonian, we choose a set of basis…
In material sciences, spectroscopic approaches combining ab initio calculations with experiments are commonly used to accurately analyze the experimental spectral data. Most state-of-the-art first-principle calculations are usually…
Materials that exhibit zero thermal expansion have numerous applications, ranging from everyday ceramic hobs to telescope mirrors to devices in optics and micromechanics. These materials include glass ceramics containing crystal phases with…
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…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
We consider the hydrogen quantum plasma in the Saha regime, where it almost reduces to a partially ionized atomic gas. We briefly review the construction of systematic expansions of thermodynamical functions beyond Saha theory, which…
We provide a theoretical framework for the development of a solid-state thermal rectifier through a confinement in the available population of phonons on one side of an asymmetrically graded film stack. Using a modification of the phonon…
It has long been puzzling regarding the mechanism behind the nonlinearity of lattice thermal expansion at low temperatures despite modeling considerations from various perspectives in classical or quantum approximations. An analytical…
In nonmagnetic insulators, phonons are the carriers of heat. If heat enters in a region and temperature is measured at a point within phonon mean free paths of the heated region, ballistic propagation causes a nonlocal relation between…
In recent decades, the laws of thermodynamics have been pushed down to smaller and smaller scales, within the field of stochastic thermodynamics and state-of-art experiments performed on mesoscopic systems. These measurements concern…
High-resolution temperature measurements are required in the LTP, i.e., 10 uK/sqrt(Hz) from 1 mHz to 30 mHz. This has been already accomplished with thermistors and a suitable low noise electronics. However, the frequency range of interest…
First-principles prediction of thermal conductivity and radiative properties is crucial. However, computing phonon scattering, especially for four-phonon scattering, could be prohibitively expensive, and the thermal conductivity even for…
The acoustic wave-propagation without mean flow and heat flux can be described in terms of velocity and pressure by the compressible nonlinear Navier-Stokes equations, where boundary layers appear at walls due to the viscosity and a…