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首页> 外文会议>ASME(American Society of Mechanical Engineers) Pressure Vessels and Piping Conference vol.2: Computer Technology; 20050717-21; Denver,CO(US) >Dynamic Relaxation and New Periodic Symmetry Techniques for Simulating Atomistic Dislocation Models Subjected to Two-Dimensional External Forces
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Dynamic Relaxation and New Periodic Symmetry Techniques for Simulating Atomistic Dislocation Models Subjected to Two-Dimensional External Forces

机译：二维外力作用下原子位错模型的动态弛豫和新的周期对称技术

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摘要

The movement and interactions of dislocations, under the potential energy and the external driving forces, affect the performance of materials in various applications. The Dynamic Relaxation (DR) technique, the Embedded Atom method (EAM) potential function and a newly developed periodic symmetry method are combined and expanded for simulations of the relaxation of atomistic models with dislocation defects subjected to two-dimensional external forces. This paper focuses on solving two challenges in the simulation: (ⅰ) it evaluates correct internal forces and corresponding external forces with more complicated periodic boundary in the model and (ⅱ) finds a proper way to revise the displacement field of atoms in the boundary layers to satisfy the requirements of the periodic symmetry in the direction other than the direction of dislocation line. The numerical parameters, such as the choice of damping ratios and the variation of forces in different directions, are studied. The example given, illustrated by behaviour of stress and/or displacement components, deals with and compares the relaxation of a dislocation model under biaxial external forces.
机译：在势能和外部驱动力的作用下，位错的运动和相互作用影响材料在各种应用中的性能。结合并扩展了动态弛豫（DR）技术，嵌入式原子方法（EAM）势函数和新开发的周期性对称方法，以模拟位错缺陷受二维外力作用的原子模型的弛豫。本文着重解决模拟中的两个挑战：（ⅰ）评估模型中正确的内力和具有更复杂的周期性边界的相应外力，（ⅱ）找到修改边界层中原子位移场的适当方法以满足位错线方向以外的方向上周期性对称的要求。研究了诸如阻尼比的选择和不同方向上力的变化等数值参数。给出的示例由应力和/或位移分量的行为说明，处理并比较了双轴外力作用下位错模型的松弛。

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