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

dc.contributor.author Mendelev, Mikhail
dc.contributor.author Sun, Yang
dc.contributor.author Zhang, Feng
dc.contributor.author Wang, Cai-Zhuang
dc.contributor.author Ho, Kai-Ming
dc.contributor.department Ames Laboratory
dc.contributor.department Physics and Astronomy
dc.date 2020-02-20T18:34:51.000
dc.date.accessioned 2020-06-29T23:24:05Z
dc.date.available 2020-06-29T23:24:05Z
dc.date.embargo 2020-12-04
dc.date.issued 2019-12-04
dc.description.abstract <p>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 <em>et al.</em> [J. Chem. Phys. <strong>149</strong>, 164502 (2018)] found that the most popular potentials for the Cu-Zr and Cu-Zr-Al alloys from Mendelev <em>et al.</em> [Philos. Mag. <strong>89</strong>, 967 (2009)] and Cheng <em>et al.</em> [Phys. Rev. Lett. <strong>102</strong>, 245501 (2009)] 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. 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 <em>et al.</em> [Philos. Mag. <strong>89</strong>, 967 (2009)] 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.</p>
dc.identifier archive/lib.dr.iastate.edu/ameslab_manuscripts/568/
dc.identifier.articleid 1576
dc.identifier.contextkey 16604973
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/568
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/7502
dc.language.iso en
dc.relation.ispartofseries IS-J 10120
dc.source.bitstream archive/lib.dr.iastate.edu/ameslab_manuscripts/568/IS_J_10120.pdf|||Sat Jan 15 00:58:12 UTC 2022
dc.source.uri 10.1063/1.5131500
dc.subject.disciplines Materials Science and Engineering
dc.title Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
relation.isOrgUnitOfPublication 4a05cd4d-8749-4cff-96b1-32eca381d930
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