期刊
PHYSICAL REVIEW B
卷 88, 期 10, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.104102
关键词
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资金
- NSF [CBET-1159736]
- US DOE BES [DE-FG02-07ER46431]
- Energy Commercialization Institute
- US ONR [N00014-12-1-1033]
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1159736] Funding Source: National Science Foundation
We present a modified bond-valence model of PbTiO3 based on the principles of bond-valence and bond-valence vector conservation. The relationship between the bond-valence model and the bond-order potential is derived analytically in the framework of a tight-binding model. An energy term, bond-valence vector energy, is introduced into the atomistic model and the potential parameters are reoptimized. This model potential can be applied both to canonical-ensemble (NVT) and isobaric-isothermal ensemble (NPT) molecular dynamics (MD) simulations. This model reproduces the experimental phase transition in NVT MD simulations and also exhibits the experimental sequence of temperature-driven and pressure-driven phase transitions in NPT simulations. We expect that this improved bond-valence model can be applied to a broad range of inorganic materials.
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