Stability of V2H using the quasi-harmonic approximation

Dnr:

SNIC 2017/2-8

Type:

SNAC Small

Principal Investigator:

Gunnar Pálsson

Affiliation:

Uppsala universitet

Start Date:

2017-04-19

End Date:

2018-05-01

Primary Classification:

10304: Den kondenserade materiens fysik

Webpage:

Allocation

Abstract

Vanadium hydride is one of the classical metal hydrides, that has been the subject of many investigations in the past. There are still open questions regarding the thermodynamic stability of this hydride. The thermodynamic stability will be assessed by calculating the Gibbs free energy in the quasi-static approximation using the Quantum Espresso package. The free energy will be evaluated as a function of volume and temperature. The outcome will provide a basis for assessing the phase formation in metal hydrides the knowledge of which can be used to tailor phase stability.