Structural signature and transition dynamics of Sb2Te3 melt upon fast cooling

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dc.contributor.author Guo, Y. R.
dc.contributor.author Dong, F.
dc.contributor.author Qiao, C.
dc.contributor.author Wang, J. J.
dc.contributor.author Wang, S. Y.
dc.contributor.author Xu, Ming
dc.contributor.author Zheng, Y. X.
dc.contributor.author Zhang, R. J.
dc.contributor.author Chen, L. Y.
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 2018-07-13T19:09:27.000
dc.date.accessioned 2020-06-29T23:21:19Z
dc.date.available 2020-06-29T23:21:19Z
dc.date.embargo 2019-03-27
dc.date.issued 2018-01-01
dc.description.abstract <p>Crystalline Sb2Te3 is widely studied due to its important applications in memory materials and topological insulators. The liquid and amorphous structures of this compound as well as the dynamics upon quenching, however, are yet to be fully understood. In this work, we have systematically studied the dynamical properties and local structure of Sb2Te3 at different temperatures using ab initio molecular dynamics simulations. The calculated structure factors agree well with the experimental results. The atomic number density and mean-squared displacement as a function of temperature clearly indicate three states as the temperature decreases, namely, melt, undercooled liquid and glass state, respectively. By analyzing the chemical environments and bond-angle distribution functions, we demonstrate that the most probable short-range motifs in the Sb2Te3 system are defective octahedrons, and they are connected with each other via four-fold rings. This interesting structural feature may be responsible for the high fragility and easy phase transition upon glass forming that is applied in memory devices.</p>
dc.identifier archive/lib.dr.iastate.edu/ameslab_manuscripts/201/
dc.identifier.articleid 1201
dc.identifier.contextkey 12484117
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/201
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/7125
dc.language.iso en
dc.relation.ispartofseries IS-J 9684
dc.source.bitstream archive/lib.dr.iastate.edu/ameslab_manuscripts/201/IS_J_9684.pdf|||Fri Jan 14 22:19:50 UTC 2022
dc.source.uri 10.1039/C8CP00142A
dc.subject.disciplines Fluid Dynamics
dc.subject.disciplines Physics
dc.title Structural signature and transition dynamics of Sb2Te3 melt upon fast cooling
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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