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Title: Nucleation of stoichiometric compounds from liquid: Role of the kinetic factor

Abstract

The nucleation rate depends on the free-energy barrier and the kinetic factor. While the role of the free energy barrier is a text-book subject, the importance of the kinetic factor is frequently underestimated. Here in this study, we applied the mean first-passage time method, to obtain the free-energy landscape and kinetic factor directly from the molecular dynamics (MD) simulations of the nucleation of the face-centered cubic (fcc) phase in the pure Ni and the B2 phases in the Ni50Al50 and Cu50Zr50 alloys. The obtained data show that while the free-energy barrier for nucleation is higher in pure Ni the nucleation rate is considerably lower in the Ni50Al50 alloy. This result can be explained by the slow attachment kinetics in the N i 50 A l 50 alloy, which was related to the ordered nature of the B2 phase. Even smaller fraction of the antisite defects in the C u 50 Z r 50 alloy leads to such a slow attachment kinetics that the nucleation is never observed for this alloy in the course of the MD simulation. Finally, this is consistent with the experimental facts that the Cu50Zr50 alloy is a good glass forming alloy and the Ni50Al50 alloy ismore » not. Thus the present study demonstrates that the atom attachment rate can be the critical factor that controls the nucleation process under certain conditions.« less

Authors:
 [1];  [1];  [1];  [1];  [2];  [1]
  1. Ames Lab., Ames, IA (United States). Division of Materials Sciences and Engineering
  2. Ames Lab., Ames, IA (United States). Division of Materials Sciences and Engineering; 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, and Dept. of Physics
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:
1425479
Alternate Identifier(s):
OSTI ID: 1421880
Report Number(s):
IS-J-9586
Journal ID: ISSN 2475-9953; PRMHAR; TRN: US1802111
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 2; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Song, H., Sun, Y., Zhang, F., Wang, C. Z., Ho, K. M., and Mendelev, M. I. Nucleation of stoichiometric compounds from liquid: Role of the kinetic factor. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.023401.
Song, H., Sun, Y., Zhang, F., Wang, C. Z., Ho, K. M., & Mendelev, M. I. Nucleation of stoichiometric compounds from liquid: Role of the kinetic factor. United States. doi:10.1103/PhysRevMaterials.2.023401.
Song, H., Sun, Y., Zhang, F., Wang, C. Z., Ho, K. M., and Mendelev, M. I. Fri . "Nucleation of stoichiometric compounds from liquid: Role of the kinetic factor". United States. doi:10.1103/PhysRevMaterials.2.023401. https://www.osti.gov/servlets/purl/1425479.
@article{osti_1425479,
title = {Nucleation of stoichiometric compounds from liquid: Role of the kinetic factor},
author = {Song, H. and Sun, Y. and Zhang, F. and Wang, C. Z. and Ho, K. M. and Mendelev, M. I.},
abstractNote = {The nucleation rate depends on the free-energy barrier and the kinetic factor. While the role of the free energy barrier is a text-book subject, the importance of the kinetic factor is frequently underestimated. Here in this study, we applied the mean first-passage time method, to obtain the free-energy landscape and kinetic factor directly from the molecular dynamics (MD) simulations of the nucleation of the face-centered cubic (fcc) phase in the pure Ni and the B2 phases in the Ni50Al50 and Cu50Zr50 alloys. The obtained data show that while the free-energy barrier for nucleation is higher in pure Ni the nucleation rate is considerably lower in the Ni50Al50 alloy. This result can be explained by the slow attachment kinetics in the N i 50 A l 50 alloy, which was related to the ordered nature of the B2 phase. Even smaller fraction of the antisite defects in the C u 50 Z r 50 alloy leads to such a slow attachment kinetics that the nucleation is never observed for this alloy in the course of the MD simulation. Finally, this is consistent with the experimental facts that the Cu50Zr50 alloy is a good glass forming alloy and the Ni50Al50 alloy is not. Thus the present study demonstrates that the atom attachment rate can be the critical factor that controls the nucleation process under certain conditions.},
doi = {10.1103/PhysRevMaterials.2.023401},
journal = {Physical Review Materials},
number = 2,
volume = 2,
place = {United States},
year = {2018},
month = {2}
}

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Figures / Tables:

Table I Table I: Summary of calculated quantities for pure Ni and Ni50Al50 (ΔT = 540 K).

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.