三维晶体缺陷的混合鬼力校正方法
Blended Ghost Force Correction Method for 3D Crystalline Defects
摘要：
原子/连续介质耦合方法是一种有效模拟晶体缺陷的多尺度计算方法。最近发展的混合鬼力校正（BGFC）方法结合了混合方法的效率和QNL类型方法的准确性。BGFC方法适用于多体相互作用势和一般界面。在本文中，我们提出了制定，实施和分析的BGFC方法在三个维度。特别是，我们专注于与其他混合变量，如基于能量的混合准连续方法（BQCE）和基于力的混合准连续方法（BQCF）的区别和联系。通过对三维面心立方晶格中点缺陷和微裂纹的数值实验，验证了理论分析的正确性。
英文摘要：
Atomistic/continuum coupling method is a class of multiscale computational method for the efficient simulation of crystalline defects. The recently developed blended ghost force correction (BGFC) method combines the efficiency of blending methods and the accuracy of QNL type methods. BGFC method can be applied to multi-body interaction potentials and general interfaces. In this paper, we present the formulation, implementation and analysis of the BGFC method in three dimensions. In particular, we focus on the difference and connection with other blending variants, such as energy based blended quasi-continuum method (BQCE) and force based blended quasi-continuum method (BQCF). The theoretical results are justified by a few benchmark numerical experiments with point defects and microcrack in the three dimensional FCC lattice.
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