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Title: Competitive B2 and B33 Nucleation during Solidification of Ni 50 Zr 50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory

Abstract

We studied the homogenous nucleation of the stoichiometric B2 and B33 phases in the Ni 50 Zr 50 alloy using the persistent embryo method and the classical nucleation theory. The two phases become very close competitors at large supercoolings, which is consistent with the experimental observations. In the case of the B2 phase, the linear temperature dependence of the solid–liquid interface (SLI) free energy extrapolated to the melting temperature leads to the same value as the one obtained from the capillarity fluctuation method (CFM). In the case of the B33 phases, the SLI free energy is also a linear function of temperature at large supercoolings, but the extrapolation to the melting temperature leads to a value which is considerably different from the CFM value. This is persistent with the large anisotropy of the SLI properties of the B33 phase nearby the melting temperature observed in the simulation of the nominally flat interface migration.

Authors:
ORCiD logo [1];  [1];  [1];  [1]; ORCiD logo [2];  [2]
  1. Ames Lab. (AMES), Ames, IA (United States)
  2. Ames Lab. (AMES), Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1506100
Report Number(s):
IS-J-9896
Journal ID: ISSN 1932-7447
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 123; Journal Issue: 11; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Sun, Yang, Zhang, Feng, Song, Huajing, Mendelev, Mikhail I., Wang, Cai-Zhuang, and Ho, Kai-Ming. Competitive B2 and B33 Nucleation during Solidification of Ni 50 Zr 50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory. United States: N. p., 2019. Web. doi:10.1021/acs.jpcc.9b00439.
Sun, Yang, Zhang, Feng, Song, Huajing, Mendelev, Mikhail I., Wang, Cai-Zhuang, & Ho, Kai-Ming. Competitive B2 and B33 Nucleation during Solidification of Ni 50 Zr 50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory. United States. doi:10.1021/acs.jpcc.9b00439.
Sun, Yang, Zhang, Feng, Song, Huajing, Mendelev, Mikhail I., Wang, Cai-Zhuang, and Ho, Kai-Ming. Wed . "Competitive B2 and B33 Nucleation during Solidification of Ni 50 Zr 50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory". United States. doi:10.1021/acs.jpcc.9b00439.
@article{osti_1506100,
title = {Competitive B2 and B33 Nucleation during Solidification of Ni 50 Zr 50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory},
author = {Sun, Yang and Zhang, Feng and Song, Huajing and Mendelev, Mikhail I. and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {We studied the homogenous nucleation of the stoichiometric B2 and B33 phases in the Ni 50 Zr 50 alloy using the persistent embryo method and the classical nucleation theory. The two phases become very close competitors at large supercoolings, which is consistent with the experimental observations. In the case of the B2 phase, the linear temperature dependence of the solid–liquid interface (SLI) free energy extrapolated to the melting temperature leads to the same value as the one obtained from the capillarity fluctuation method (CFM). In the case of the B33 phases, the SLI free energy is also a linear function of temperature at large supercoolings, but the extrapolation to the melting temperature leads to a value which is considerably different from the CFM value. This is persistent with the large anisotropy of the SLI properties of the B33 phase nearby the melting temperature observed in the simulation of the nominally flat interface migration.},
doi = {10.1021/acs.jpcc.9b00439},
journal = {Journal of Physical Chemistry. C},
number = 11,
volume = 123,
place = {United States},
year = {2019},
month = {2}
}

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This content will become publicly available on February 27, 2020
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