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Title: Solid-liquid interface free energies of pure bcc metals and B2 phases

Abstract

The solid-liquid interface (SLI) free energy was determined from molecular dynamics (MD) simulation for several body centered cubic (bcc) metals and B2 metallic compounds (space group: Pm3¯m ; prototype: CsCl). In order to include a bcc metal with a low melting temperature in our study, a semi-empirical potential was developed for Na. Two additional synthetic “Na” potentials were also developed to explore the effect of liquid structure and latent heat on the SLI free energy. The obtained MD data were compared with the empirical Turnbull, Laird, and Ewing relations. All three relations are found to predict the general trend observed in the MD data for bcc metals obtained within the present study. However, only the Laird and Ewing relations are able to predict the trend obtained within the sequence of “Na” potentials. The Laird relation provides the best prediction for our MD data and other MD data for bcc metals taken from the literature. Overall, the Laird relation also agrees well with our B2 data but requires a proportionality constant that is substantially different from the bcc case. It also fails to explain a considerable difference between the SLI free energies of some B2 phases which have nearly the samemore » melting temperature. In contrast, this difference is satisfactorily described by the Ewing relation. Thus, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data.« less

Authors:
 [1]; ORCiD logo [1];  [1]
  1. Ames Lab., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1227292
Alternate Identifier(s):
OSTI ID: 1420732
Report Number(s):
IS-J-8617
Journal ID: ISSN 0021-9606; JCPSA6
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; free energy; liquid solid interfaces; molecular dynamics; melting; solidification

Citation Formats

Wilson, S. R., Gunawardana, K. G. S. H., and Mendelev, M. I. Solid-liquid interface free energies of pure bcc metals and B2 phases. United States: N. p., 2015. Web. doi:10.1063/1.4916741.
Wilson, S. R., Gunawardana, K. G. S. H., & Mendelev, M. I. Solid-liquid interface free energies of pure bcc metals and B2 phases. United States. doi:10.1063/1.4916741.
Wilson, S. R., Gunawardana, K. G. S. H., and Mendelev, M. I. Tue . "Solid-liquid interface free energies of pure bcc metals and B2 phases". United States. doi:10.1063/1.4916741. https://www.osti.gov/servlets/purl/1227292.
@article{osti_1227292,
title = {Solid-liquid interface free energies of pure bcc metals and B2 phases},
author = {Wilson, S. R. and Gunawardana, K. G. S. H. and Mendelev, M. I.},
abstractNote = {The solid-liquid interface (SLI) free energy was determined from molecular dynamics (MD) simulation for several body centered cubic (bcc) metals and B2 metallic compounds (space group: Pm3¯m ; prototype: CsCl). In order to include a bcc metal with a low melting temperature in our study, a semi-empirical potential was developed for Na. Two additional synthetic “Na” potentials were also developed to explore the effect of liquid structure and latent heat on the SLI free energy. The obtained MD data were compared with the empirical Turnbull, Laird, and Ewing relations. All three relations are found to predict the general trend observed in the MD data for bcc metals obtained within the present study. However, only the Laird and Ewing relations are able to predict the trend obtained within the sequence of “Na” potentials. The Laird relation provides the best prediction for our MD data and other MD data for bcc metals taken from the literature. Overall, the Laird relation also agrees well with our B2 data but requires a proportionality constant that is substantially different from the bcc case. It also fails to explain a considerable difference between the SLI free energies of some B2 phases which have nearly the same melting temperature. In contrast, this difference is satisfactorily described by the Ewing relation. Thus, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data.},
doi = {10.1063/1.4916741},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 13,
volume = 142,
place = {United States},
year = {2015},
month = {4}
}

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