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Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface.

Author(s) Greathouse, J.A.; Weck, P.F.; Gordon, M.E.; Kim, E.; Bryan, C.R.
Journal J Phys Condens Matter
Date Published 2020 Feb 20
Abstract

Classical molecular dynamics (MD) simulations were performed to provide a conceptual understanding of the amorphous-crystalline interface for a candidate negative thermal expansion (NTE) material, ZrWO. Simulations of pressure-induced amorphization at 300 K indicate that an amorphous phase forms at pressures of 10 GPa and greater, and this phase persists when the pressure is subsequently decreased to 1 bar. However, the crystalline phase is recovered when the slightly distorted 5 GPa phase is relaxed to 1 bar. Simulations were also performed on a two-phase model consisting of the high-pressure amorphous phase in direct contact with the crystalline phase. Upon equilibration at 300 K and 1 bar, the crystalline phase remains unchanged beyond a thin layer of disrupted structure at the crystalline-amorphous interface. Differences in local atomic structure at the interface are quantified from the simulation trajectories.

DOI 10.1088/1361-648X/ab5377
ISSN 1361-648X
Citation Greathouse JA, Weck PF, Gordon ME, Kim E, Bryan CR. Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface. J Phys Condens Matter. 2020;32(8):085401.

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