An atomistic-based interphase zone model for crystalline solids
An atomistic-based interphase zone model for crystalline solids
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DOI：
10.1016/j.cma.2012.03.023
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发表时间：
2012-01-01
影响因子：
7.2
通讯作者：
Jha, Akhilesh K.
中科院分区：
文献类型：
--
作者：
Li, Shaofan;Zeng, Xiaowei;Jha, Akhilesh K.
本文提出了一种基于原子的界面带模型(AIZM)，讨论了该模型的物理基础，并将其应用于小尺度裂缝模拟。基于原子的多尺度有限元方法的主要技术要素是：(1)描述材料界面退化的胶体晶体模型，包括滑移面、晶界、裂纹和不均匀；(2)实现简化积分和沙漏模型控制技术，以避免在界面单元内部锁定；(3)引入单元堆积断层能的新概念，可用于模拟区分小尺度的延性和脆性破坏。特别是，AIZM提供了与块体材料性质一致的界面描述，并能自动捕获基于微观结构的复合型界面断裂。该方法通过在细尺度分子动力学和宏观连续动力学之间架起一座桥梁，为多晶固体提供了一种介观解决方案。(C)2012爱思唯尔B.V.保留所有权利。
In this paper, we present an atomistic-based interphase zone model (AIZM), discuss its physical foundation, and apply it to simulate fractures at small scales. The main technical ingredients of the atomistic-based multiscale finite element method are: (1) a colloidal crystal model to describe material interface degradation including slip planes, grain boundaries, cracks, and inhomogeneities; (2) implementation of the reduced integration and hour-glass model control technique to avoid locking inside the interphase element, and (3) introduction of a novel concept of "element stacking fault energy", which can be utilized in simulations to distinguish ductile and brittle failures at small scales. In particular, AIZM provides an interface description that is consistent with the bulk material properties, and it can capture microstructure-based mixed-mode interfacial fracture automatically. The method may provide a mesoscale solution for polycrystalline solids by bridging the gap between fine scale molecular dynamics and macroscale continum dynamics. (C) 2012 Elsevier B.V. All rights reserved.