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, 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.
- Authors:
-
[1];
[1];
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- 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; TRN: US2001331
- 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. https://doi.org/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. https://doi.org/10.1088/1361-648X/ab5377. https://www.osti.gov/servlets/purl/1575254.
@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}
}
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