CaltechAUTHORS
  A Caltech Library Service

Direct first-principles chemical potential calculations of liquids

Hong, Qi-Jun and van de Walle, Axel (2012) Direct first-principles chemical potential calculations of liquids. Journal of Chemical Physics, 137 (9). Art. No. 094114. ISSN 0021-9606. doi:10.1063/1.4749287. https://resolver.caltech.edu/CaltechAUTHORS:20121101-082641274

[img]
Preview
PDF - Published Version
See Usage Policy.

1MB

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20121101-082641274

Abstract

We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used thermodynamic integration method. As an example, we apply our scheme, combined with the density functional formalism, to the calculation of the chemical potential of liquid copper. The calculated chemical potential is further used to locate the melting temperature. The calculated results closely agree with experiments.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.4749287DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v137/i9/p094114_s1PublisherUNSPECIFIED
ORCID:
AuthorORCID
van de Walle, Axel0000-0002-3415-1494
Additional Information:© 2012 American Institute of Physics. Received 23 May 2012; accepted 17 August 2012; published online 7 September 2012. Discussions with Ligen Wang and Ljubomir Miljacic are gratefully acknowledged. This research was supported by the ONR (Grant Nos. N00014-12-1-0196 and N00014-10- 1-0660) and by the NSF through TeraGrid and XSEDE resources provided by the NCSA, SDSC, and TACC.
Funders:
Funding AgencyGrant Number
Office of Naval Research (ONR)N00014-12-1-0196
Office of Naval Research (ONR)N00014-10-1-0660
NSF TeraGridUNSPECIFIED
NSF XSEDEUNSPECIFIED
Subject Keywords:ab initio calculations, Brillouin zones, chemical potential, copper, density functional theory, integration, liquid metals, melting, voids (solid)
Issue or Number:9
Classification Code:PACS: 61.25.Mv; 82.60.-s; 71.15.Mb; 71.22.+i
DOI:10.1063/1.4749287
Record Number:CaltechAUTHORS:20121101-082641274
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20121101-082641274
Official Citation:Direct first-principles chemical potential calculations of liquids Qi-Jun Hong and Axel van de Walle, J. Chem. Phys. 137, 094114 (2012), DOI:10.1063/1.4749287
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:35223
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:01 Nov 2012 22:16
Last Modified:09 Nov 2021 23:13

Repository Staff Only: item control page