Imperial College London
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Professor Michael W. Finnis

Faculty of Engineering, Department of Materials

Chair in Materials Theory and Simulation
 
 
 
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Contact

 

+44 (0)20 7594 6812m.finnis Website

 
 
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Location

 

2.27BRoyal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Mellan:2019:10.1103/PhysRevB.100.024303,
author = {Mellan, TA and Duff, A and Grabowski, B and Finnis, MW},
doi = {10.1103/PhysRevB.100.024303},
journal = {Physical Review B: Condensed Matter and Materials Physics},
pages = {024303--1--024303--11},
title = {Fast anharmonic free energy method with an application to vacancies in ZrC},
url = {http://dx.doi.org/10.1103/PhysRevB.100.024303},
volume = {100},
year = {2019}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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 ZrCx, including vacancy concentration and heat capacity.
AU  - Mellan,TA
AU  - Duff,A
AU  - Grabowski,B
AU  - Finnis,MW
DO  - 10.1103/PhysRevB.100.024303
EP  - 1
PY  - 2019///
SN  - 1098-0121
SP  - 024303
TI  - Fast anharmonic free energy method with an application to vacancies in ZrC
T2  - Physical Review B: Condensed Matter and Materials Physics
UR  - http://dx.doi.org/10.1103/PhysRevB.100.024303
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000474366400003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://journals.aps.org/prb/abstract/10.1103/PhysRevB.100.024303
UR  - http://hdl.handle.net/10044/1/73830
VL  - 100
ER  -
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