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Title: A self-contained algorithm for determination of solid-liquid equilibria in an alloy system

Abstract

In this paper, we describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the reference system. Then, free energy difference between the solid and liquid phases is calculated by Gibbs-Duhem integration. The central part of our method is the construction of a reversible alchemical path connecting a pure liquid and a liquid alloy to calculate the mixing enthalpy and entropy. We have applied the method to calculate the free energy of solid and liquid phases in the Al-Sm system. Finally, the driving force for fcc-Al nucleation in Al-Sm liquid and the melting curve for fcc-Al and Al3Sm are also calculated.

Authors:
 [1];  [2];  [2];  [2];  [2];  [1];  [3]
+ Show Author Affiliations
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics
  2. Ames Lab., Ames, IA (United States)
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics; Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale. Dept. of Physics
Publication Date:
Research Org.:
Ames Lab. and Iowa State Univ., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Ames Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1459538
Report Number(s):
IS-J 9689
Journal ID: ISSN 0927-0256; PII: S0927025618302696
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 150; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; free energy calculations; solid-liquid equilibria; thermodynamics integration; alchemical path

Citation Formats

Yang, L., Sun, Y., Ye, Z., Zhang, F., Mendelev, M. I., Wang, C. Z., and Ho, K. M. A self-contained algorithm for determination of solid-liquid equilibria in an alloy system. United States: N. p., 2018. Web. doi:10.1016/j.commatsci.2018.04.028.
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Yang, L., Sun, Y., Ye, Z., Zhang, F., Mendelev, M. I., Wang, C. Z., & Ho, K. M. A self-contained algorithm for determination of solid-liquid equilibria in an alloy system. United States. https://doi.org/10.1016/j.commatsci.2018.04.028
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Yang, L., Sun, Y., Ye, Z., Zhang, F., Mendelev, M. I., Wang, C. Z., and Ho, K. M. Fri . "A self-contained algorithm for determination of solid-liquid equilibria in an alloy system". United States. https://doi.org/10.1016/j.commatsci.2018.04.028. https://www.osti.gov/servlets/purl/1459538.
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@article{osti_1459538,
title = {A self-contained algorithm for determination of solid-liquid equilibria in an alloy system},
author = {Yang, L. and Sun, Y. and Ye, Z. and Zhang, F. and Mendelev, M. I. and Wang, C. Z. and Ho, K. M.},
abstractNote = {In this paper, we describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the reference system. Then, free energy difference between the solid and liquid phases is calculated by Gibbs-Duhem integration. The central part of our method is the construction of a reversible alchemical path connecting a pure liquid and a liquid alloy to calculate the mixing enthalpy and entropy. We have applied the method to calculate the free energy of solid and liquid phases in the Al-Sm system. Finally, the driving force for fcc-Al nucleation in Al-Sm liquid and the melting curve for fcc-Al and Al3Sm are also calculated.},
doi = {10.1016/j.commatsci.2018.04.028},
journal = {Computational Materials Science},
number = ,
volume = 150,
place = {United States},
year = {Fri Apr 20 00:00:00 EDT 2018},
month = {Fri Apr 20 00:00:00 EDT 2018}
}
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https://doi.org/10.1016/j.commatsci.2018.04.028
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