Fast anharmonic free energy method with an application to vacancies in ZrC
File(s)
Accepted version
Author(s)
Mellan, Thomas A
Duff, Andrew
Grabowski, Blazej
Finnis, Michael W
Type
Journal Article
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
×
10
speedup 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 predictions on the thermodynamics of substoichiometric
ZrC
x
, including vacancy concentration and heat capacity.
×
10
speedup 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 predictions on the thermodynamics of substoichiometric
ZrC
x
, including vacancy concentration and heat capacity.
Date Issued
2019-07-08
Date Acceptance
2019-07-01
Citation
Physical Review B: Condensed Matter and Materials Physics, 2019, 100 (2), pp.024303-1-024303-11
ISSN
1098-0121
Publisher
American Physical Society
Start Page
024303-1
End Page
024303-11
Journal / Book Title
Physical Review B: Condensed Matter and Materials Physics
Volume
100
Issue
2
Copyright Statement
©2019 American Physical Society.
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000474366400003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Technology
Physical Sciences
Materials Science, Multidisciplinary
Physics, Applied
Physics, Condensed Matter
Materials Science
Physics
PHASE
Publication Status
Published
Article Number
ARTN 024303
Date Publish Online
2019-07-08