REVIEW
A fast anharmonic free energy method with an application to vacancies in ZrC
Not yet reviewed by Pith; the record is open.
This paper has not been read by Pith yet. Machine review is queued; the pith claim, tier, and objections will appear here once it completes.
SPECIMEN: schema-true, not a live event
T0 review · schema-true
One-sentence machine reading of the paper's core claim.
pith:XXXXXXXX · record.json · timestamp
A fast anharmonic free energy method with an application to vacancies in ZrC
read the original abstract
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between accuracy and computational efficiency, showing a $\times10$ speed-up on comparable free energy approaches at the level of density functional theory, with average errors less than 1 meV/atom. As a demonstration we make new predictions on the thermodynamics of substoichiometric ZrC$_x$, including vacancy concentration and heat capacity.
discussion (0)
Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.