First-principles elastic constants and phonons ofδ‐Pu

First - principles elastic constants and phonons of delta

A first-principles approach to finite temperature elastic constants.

A first-principles approach to calculating the elastic stiffness coefficients at finite temperatures was proposed. It is based on the assumption that the temperature dependence of elastic stiffness coefficients mainly results from volume change as a function of temperature; it combines the first-principles calculations of elastic constants at 0 K and the first-principles phonon theory of therma...

First-principles dynamics of electrons and phonons

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational framework, focusing on perturbative treatments of scattering, dynamics and transport of coupled electrons and phonons. We discuss application of these first-princi...

ElaStic: A tool for calculating second-order elastic constants from first principles

Elastic properties play a key role in materials science and technology. The elastic tensors at any order are defined by the Taylor expansion of the elastic energy or stress in terms of the applied strain. In this paper, we present ElaStic, a tool that is able to calculate the full second-order elastic stiffness tensor for any crystal structure from ab initio total-energy and/or stress calculati...

First-principles elastic constants and electronic structure of a-Pt2Si and PtSi

We have carried out a first-principles study of the elastic properties and electronic structure for two roomtemperature stable Pt silicide phases, tetragonal a-Pt2Si, and orthorhombic PtSi. We have calculated all of the equilibrium structural parameters for both phases: the a and c lattice constants for a-Pt2Si and the a, b, and c lattice constants and four internal structural parameters for Pt...