Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures
- Creators
- Hong, Qi-Jun
- van de Walle, Axel
Abstract
We propose an efficient and accurate scheme to calculate the melting point (MP) of materials. This method is based on the statistical analysis of small-size coexistence molecular dynamics simulations. It eliminates the risk of metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated MPs. The method converges to the exact result in the limit of large system size. An accuracy within 100 K in MP is usually achieved when simulation contains more than 100 atoms. Density functional theory examples of tantalum, high-pressure sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which the MP is a design criterion.
Additional Information
© 2013 AIP Publishing LLC. Received 23 April 2013; accepted 16 August 2013; published online 5 September 2013. This research was supported by ONR under Grant No. N00014-12-1-0196, and by NSF through XSEDE resources provided by NCSA, SDSC, and TACC.Attached Files
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Additional details
- Eprint ID
- 42165
- Resolver ID
- CaltechAUTHORS:20131101-073833596
- N00014-12-1-0196
- Office of Naval Research (ONR)
- NSF
- Created
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2013-11-01Created from EPrint's datestamp field
- Updated
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2023-01-19Created from EPrint's last_modified field