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Title: Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys

Abstract

The fast increase in available computation power allowed us to decrease the cooling rate in molecular dynamics (MD) simulation of vitrification by several orders of magnitude. While the reliability of the MD simulation should obviously benefit from this increase in the computational power, in some cases, it led to unexpected results. In particular, Ryltsev found that the most popular potentials for the Cu-Zr and Cu-Zr-Al alloys from Mendelev do not actually describe good glass forming systems but in contradiction with experiment predict rather fast crystallization of the Cu 64.5Zr 35.5 alloy which is the well-known example of bulk metallic glasses. In this paper, we present a new Cu-Zr semiempirical potential suitable to simulate vitrification. Furthermore, no crystal nucleation was observed in MD simulation using this potential in the concentration range from 75% to 5% of Zr. Since the new potential leads to about the same liquid structure and viscosity as the Cu-Zr potential from Mendelev which failed to describe the good glass formability, our study clearly shows that no reliable conclusions about the glass formability can be deduced based solely on the analysis of the liquid properties and a nucleation/crystal growth study should be performed to address this question.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1];  [1];  [2]
  1. Ames Lab., Ames, IA (United States)
  2. Ames Lab., and Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Anhui (China)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1580710
Alternate Identifier(s):
OSTI ID: 1577019
Report Number(s):
IS-J-10120
Journal ID: ISSN 0021-9606
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 21; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English

Citation Formats

Mendelev, M. I., Sun, Y., Zhang, F., Wang, C. Z., and Ho, K. M. Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys. United States: N. p., 2019. Web. doi:10.1063/1.5131500.
Mendelev, M. I., Sun, Y., Zhang, F., Wang, C. Z., & Ho, K. M. Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys. United States. doi:10.1063/1.5131500.
Mendelev, M. I., Sun, Y., Zhang, F., Wang, C. Z., and Ho, K. M. Wed . "Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys". United States. doi:10.1063/1.5131500.
@article{osti_1580710,
title = {Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys},
author = {Mendelev, M. I. and Sun, Y. and Zhang, F. and Wang, C. Z. and Ho, K. M.},
abstractNote = {The fast increase in available computation power allowed us to decrease the cooling rate in molecular dynamics (MD) simulation of vitrification by several orders of magnitude. While the reliability of the MD simulation should obviously benefit from this increase in the computational power, in some cases, it led to unexpected results. In particular, Ryltsev found that the most popular potentials for the Cu-Zr and Cu-Zr-Al alloys from Mendelev do not actually describe good glass forming systems but in contradiction with experiment predict rather fast crystallization of the Cu64.5Zr35.5 alloy which is the well-known example of bulk metallic glasses. In this paper, we present a new Cu-Zr semiempirical potential suitable to simulate vitrification. Furthermore, no crystal nucleation was observed in MD simulation using this potential in the concentration range from 75% to 5% of Zr. Since the new potential leads to about the same liquid structure and viscosity as the Cu-Zr potential from Mendelev which failed to describe the good glass formability, our study clearly shows that no reliable conclusions about the glass formability can be deduced based solely on the analysis of the liquid properties and a nucleation/crystal growth study should be performed to address this question.},
doi = {10.1063/1.5131500},
journal = {Journal of Chemical Physics},
number = 21,
volume = 151,
place = {United States},
year = {2019},
month = {12}
}

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