Elastic Constants of AlLi from First Principles

First - principles elastic constants and phonons of delta

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...

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...

Acidity constants of lumiflavin from first principles molecular dynamics simulations.

We have computed the free energy profiles of the deprotonation reactions of lumiflavin in the semiquinone and fully reduced oxidation states using constrained DFT-based molecular dynamics simulations. In the semiquinone state, the N5 nitrogen atom and the N1 nitrogen atom can become protonated. We find, in agreement with experiment, that the N5 site is the predominant proton acceptor in the sem...

First Principles Determination of Dissociation Rate Constants