Scale-Bridging Thermodynamic and Kinetic Simulation (STKS)
Reliability evaluation of thermophysical properties from first-principles calculations
M. Palumbo, S. G. Fries, A. Dal Corso, F. Körmann, T. Hickel, J. Neugebauer.
Journal of Physics: Condensed Matter, IOP Publishing Ltd, Bristol and Philadelphia, 26, 335401, (2014)
Thermophysical properties, such as heat capacity, bulk modulus and thermal expansion, are of great importance for many technological applications and are traditionally determined experimentally. With the rapid development of computational methods, however, first-principles computed temperature-dependent data are nowadays accessible. We evaluate various computational realizations of such data in comparison to the experimental scatter. The work is focussed on the impact of different first-principles codes (quantum espresso and vasp), pseudopotentials (ultrasoft and projector augmented wave) as well as phonon determination methods (linear response and direct force constant method) on these properties. Based on the analysis of data for two pure elements, Cr and Ni, consequences for the reliability of temperature-dependent first-principles data in computational thermodynamics are discussed.