The Quasicontinuum Method: Theory and Applications
The Quasicontinuum Method: Theory and Applications
复制标题
拟连续谱方法：理论与应用
DOI：
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发表时间：
2016
期刊：
影响因子：
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通讯作者：
Jeffrey S. Amelang
中科院分区：
文献类型：
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作者：
D. Kochmann;Jeffrey S. Amelang
准连续介质(QC)方法已成为一种在晶体固体中弥合原子尺度和连续尺度之间距离的流行技术。与许多其他并行的尺度耦合方法不同，QC方法只依赖最低尺度上的本构信息(即原子间相互作用势)，从而避免了较大尺度上的经验本构关系。这是通过将无缝的粗粒化方案应用于离散的原子系综并仔细选择一小组代表性原子来实现的。自从近二十年前问世以来，QC方法已经发展了许多不同的变体和风格，不仅用于研究固体的力学，还用于描述诸如质量和热传递等物理现象，或者用于有效地描述纤维网络和桁架结构。在这里，我们回顾了QC的理论基础，并对QC理论、计算方法和应用的最新进展进行了(非穷尽的)概述。我们特别强调了完全非局域QC公式，它自适应地将原子分辨率与移动缺陷联系在一起，并给出了基于该框架的模拟结果。最后，我们指出了与QC方法相关的挑战和有待解决的问题。
The quasicontinuum (QC) method has become a popular technique to bridge the gap between atomistic and continuum length scales in crystalline solids. In contrast to many other concurrent scale-coupling methods, the QC method only relies upon constitutive information on the lowest scale (viz., on interatomic potentials) and thus avoids empirical constitutive laws at the larger scales. This is achieved by the application of a seamless coarse-graining scheme to the discrete atomistic ensemble and the careful selection of a small set of representative atoms. Since its inception almost two decades ago, many different variants and flavors of the QC method have been developed, not only to study the mechanics of solids but also to describe such physical phenomena as mass and heat transfer, or to efficiently describe fiber networks and truss structures. Here, we review the theoretical fundamentals and give a (non-exhaustive) overview of the state of the art in QC theory, computational methods, and applications. We particularly emphasize the fully nonlocal QC formulation which adaptively ties atomistic resolution to moving defects, and we illustrate simulation results based on this framework. Finally, we point out challenges and open questions associated with the QC methodology.
影响因子：
5.3
作者：
M. Dobson;M. Luskin;C. Ortner
通讯作者：
M. Dobson;M. Luskin;C. Ortner