用键序理论重新解释键价模型：改进的PbTiO $_3$键价原子间相互作用势
Reinterpretation of bond-valence model with bond-order formalism: an improved bond-valence based interatomic potential for PbTiO$_3$
摘要：
基于键价守恒和键价矢量守恒原理，提出了PbTiO $_3$的键价模型。在紧束缚模型的框架下，推导了键价模型和键级势之间的关系。在原子模型中引入了新的能量项键价矢量能，并对势参数进行了重新优化。新的模型势可用于正则系综（$NVT$）和等压等温系综（$NPT$）的分子动力学（MD）模拟。该模型再现了$NVT$分子动力学模拟中的实验相变，并显示了$NPT$模拟中温度驱动和压力驱动相变的实验序列。我们期望这种改进的键价模型可以应用于广泛的无机材料。
英文摘要：
We present a modified bond-valence model of PbTiO$_3$ 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. A new energy term, bond-valence vector energy, is introduced into the atomistic model and the potential parameters are re-optimized. The new 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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