COARSE-GRAINED ATOMISTIC MODELING AND SIMULATION OF INELASTIC MATERIAL BEHAVIOR

作     者：Liming Xiong Youping Chen 

作者机构：(Department of Mechanical and Aerospace Engineering University of Florida Gainesville FL 32611 USA) 

出 版 物：《Acta Mechanica Solida Sinica》 (固体力学学报（英文版）)

年 卷 期：2012年第25卷第3期

页      面：244-261页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 070102[理学-计算数学] 0701[理学-数学] 0702[理学-物理学] 

基　　金：supported by the National Science Foundation under award numbers CMMI-0855795 and 1129976 DARPA under award number N66001-10-1-4018 Department of Energy under award number DOE/DE-SC0006539 supported in part by the National Science Foundation through Teragrid resources provided by TACC 

主　　题：multiscale molecular dynamics coarse-graining finite element phase transforma-tions dislocations 

摘      要：This paper presents a new methodology for coarse-grained atomistic simulation of inelastic material behavior including phase transformations in ceramics and dislocation mediated plasticity in metals. The methodology combines an atomistic formulation of balance equations and a modified finite element method. With significantly fewer degrees of freedom than those of a fully atomistic model and without additional constitutive rules but the interatomic force field, the new coarse-grained （CG） method is shown to be feasible in predicting the nonlinear constitutive re- sponses of materials and also reproducing atomic-scale phenomena such as phase transformations （diamond --, 13-Sn） in silicon and dislocation nucleation and migration, formation of dislocation loops and stacking faults ribbons in single crystal nickel. Direct comparisons between CG and the corresponding full molecular dynamics （MD） simulations show that the present methodology is efficient and promising in modeling and simulation of inelastic material behavior without losing the essential atomistic features. The potential applications and the limitations of the CG method are also discussed.