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

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, ZrW 2O 8. 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. In conclusion, the differences in local atomic structure at the interface are quantified from the simulation trajectories.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1];  [2];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Univ. of Nevada Las Vegas, Las Vegas, NV (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1575254
Report Number(s):
SAND-2019-13884J
Journal ID: ISSN 0953-8984; 681463
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 32; Journal Issue: 8; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; molecular dynamics; simulation; zoned wasteform; zirconium tungstate; amorphization; interface

Citation Formats

Greathouse, Jeffery A., Weck, Philippe F., Gordon, Margaret E., Kim, Eunja, and Bryan, Charles R. Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface. United States: N. p., 2019. Web. doi:10.1088/1361-648X/ab5377.
Greathouse, Jeffery A., Weck, Philippe F., Gordon, Margaret E., Kim, Eunja, & Bryan, Charles R. Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface. United States. doi:10.1088/1361-648X/ab5377.
Greathouse, Jeffery A., Weck, Philippe F., Gordon, Margaret E., Kim, Eunja, and Bryan, Charles R. Tue . "Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface". United States. doi:10.1088/1361-648X/ab5377.
@article{osti_1575254,
title = {Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface},
author = {Greathouse, Jeffery A. and Weck, Philippe F. and Gordon, Margaret E. and Kim, Eunja and Bryan, Charles R.},
abstractNote = {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, ZrW2O8. 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. In conclusion, the differences in local atomic structure at the interface are quantified from the simulation trajectories.},
doi = {10.1088/1361-648X/ab5377},
journal = {Journal of Physics. Condensed Matter},
number = 8,
volume = 32,
place = {United States},
year = {2019},
month = {11}
}

Journal Article:
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