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

Sun, Yang; Zhang, Feng; Song, Huajing; Mendelev, Mikhail I.; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1021/acs.jpcc.9b00439

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

Journal Article · Wed Feb 27 00:00:00 EST 2019 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.9b00439· OSTI ID:1506100

^[1]; Zhang, Feng ^[1]; Song, Huajing ^[1]; Mendelev, Mikhail I. ^[1]; ^[2]; Ho, Kai-Ming ^[2]

Ames Lab. (AMES), Ames, IA (United States)
Ames Lab. (AMES), Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Ames Lab. (AMES), Ames, IA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1506100

Report Number(s):: IS-J--9896

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 11 Vol. 123; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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