Efficient Flexible Boundary Conditions for Long Dislocations

作     者：M.Hodapp 

作者机构：Skolkovo Institute of Science and Technology(Skoltech)Center for Energy Science and TechnologyMoscowRussia Materials Center Leoben Forschung GmbH(MCL)Austria 

出 版 物：《Communications in Computational Physics》 (计算物理通讯（英文）)

年 卷 期：2022年第32卷第8期

页      面：671-714页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：Financial support from the Fonds National Suisse(FNS) Switzerland (project 191680)is highly acknowledged 

主　　题：Atomistic/continuum coupling flexible boundary conditions local/global coupling lattice Green functions hierarchical matrices dislocations 

摘      要：We present a novel efficient implementation of the flexible boundary condition(FBC)method,initially proposed by Sinclair et al.,for large single-periodic *** is primarily achieved by constructing a hierarchical matrix(H-matrix)representation of the periodic Green matrix,reducing the complexity for updating the boundary conditions of the atomistic problem from quadratic to almost linear in the number of pad *** addition,our implementation is supported by various other tools from numerical analysis,such as a residual-based transformation of the boundary conditions to accelerate the *** assess the method for a comprehensive set of examples,relevant for predicting mechanical properties,such as yield strength or ductility,including dislocation bow-out,dislocation-precipitate interaction,and dislocation *** main result of our analysis is that the FBC method is robust,easy-to-use,and up to two orders of magnitude more efficient than the current state-of-the-art method for this class of problems,the periodic array of dislocations(PAD)method,in terms of the required number of per-atom force computations when both methods give similar *** opens new prospects for large-scale atomistic simulations—without having to worry about spurious image effects that plague classical boundary conditions.