广义赝势理论中的局域体积效应
Local Volume Effects in the Generalized Pseudopotential Theory
摘要：
广义赝势理论（GPT）是推导实空间可转移原子间相互作用势的有力方法。使用粗粒电子结构，可以显式计算简单金属和过渡金属中的离子-离子和多离子相互作用。虽然成功地确定了体性能，在中心力金属的GPT未能描述晶体缺陷，有一个显着的局部体积变化。以前的论文[PhysRevLett.66.3036（1991）]发现，通过允许GPT总能量取决于某些空间平均的局部电子密度，空位和表面的能量可以在实验范围内计算。在本文中，我们进一步发展的形式主义明确计算力和应力张量与此总能量。我们称之为自适应GPT（aGPT），它同时具有分子动力学和分子静力学的能力。我们适用于aGPT的空位形成和双空位结合在六方晶系镁，也计算了局部电子密度修正的体弹性常数和声子色散，有细化的基线GPT治疗。
英文摘要：
The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion interactions in simple and transition metals. Whilst successful in determining bulk properties, in central force metals the GPT fails to describe crystal defects for which there is a significant local volume change. A previous paper [PhysRevLett.66.3036 (1991)] found that by allowing the GPT total energy to depend upon some spatially-averaged local electron density, the energetics of vacancies and surfaces could be calculated within experimental ranges. In this paper, we develop the formalism further by explicitly calculating the forces and stress tensor associated with this total energy. We call this scheme the adaptive GPT (aGPT) and it is capable of both molecular dynamics and molecular statics. We apply the aGPT to vacancy formation and divacancy binding in hcp Mg and also calculate the local electron density corrections to the bulk elastic constants and phonon dispersion for which there is refinement over the baseline GPT treatment.
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