无定形固体
分子动力学
材料科学
相(物质)
钨酸盐
巴(单位)
负热膨胀
结晶学
化学物理
锆
热膨胀
化学
复合材料
计算化学
冶金
物理
有机化学
气象学
作者
Jeffery A. Greathouse,Philippe F. Weck,Margaret Ellen Gordon,Eunja Kim,Charles R. Bryan
标识
DOI:10.1088/1361-648x/ab5377
摘要
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. Differences in local atomic structure at the interface are quantified from the simulation trajectories.
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