多体原子间相互作用势力计算的评述
Comment on the calculation of forces for multibody interatomic potentials
摘要：
考虑了一般形式的多体原子间相互作用势作用下的粒子质点系。可能的变种分区的总力作用在一个单一的粒子对贡献进行了讨论。比较了作用在一对质点之间的力的两种定义。只有当粒子通过对势或嵌入原子势相互作用时，力才重合。然而，在文献中，这两个定义都用于确定柯西应力张量。分析了一个最简单的正方形晶格线性纯剪切的例子。结果表明，Hardy定义的应力张量给出不同的结果取决于局部化函数的半径。这种差异很大程度上取决于力的定义方式。
英文摘要：
The system of particles interacting via multibody interatomic potential of general form is considered. Possible variants of partition of the total force acting on a single particle into pair contributions are discussed. Two definitions for the force acting between a pair of particles are compared. The forces coincide only if the particles interact via pair or embedded-atom potentials. However in literature both definitions are used in order to determine Cauchy stress tensor. A simplest example of the linear pure shear of perfect square lattice is analyzed. It is shown that, Hardy's definition for the stress tensor gives different results depending on the radius of localization function. The differences strongly depend on the way of the force definition.
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