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

Mendelev, M. I.; Sun, Y.; Zhang, F.; Wang, C. Z.; Ho, K. M.

doi:10.1063/1.5131500

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

Journal Article · Wed Dec 04 00:00:00 EST 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5131500· OSTI ID:1580710

^[1];

^[1]; Zhang, F. ^[1]; Wang, C. Z. ^[1]; Ho, K. M. ^[2]

Ames Lab., Ames, IA (United States)
Ames Lab., and Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Anhui (China)

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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

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

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1580710

Alternate ID(s):: OSTI ID: 1577019

Report Number(s):: IS-J-10120; TRN: US2100784

Journal Information:: Journal of Chemical Physics, Vol. 151, Issue 21; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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