Reformulation of microscopic balance equations for multiscale materials modeling.
Reformulation of microscopic balance equations for multiscale materials modeling.
复制标题
重新制定多尺度材料建模的微观平衡方程。
DOI：
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发表时间：
2009
影响因子：
4.4
通讯作者：
Youping Chen
中科院分区：
文献类型：
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作者：
Youping Chen
在这篇文章中，我们提出了一种新的形式，它将原子变量解析地连接到连续分布的局部性质，从而导致具有一般格子结构的原子系统的平衡律的并发两级表示。这一公式的新组成部分是将多原子晶格中的相关通量显式分解成代表晶胞扭曲和晶胞内原子重排的分量。得到了适用于细尺度直接原子分析到粗尺度连续分析的平衡律的新公式。这项工作的结果将为经典N体动力学提供一个新的连续场表示，它可以完整地再现多原子晶体材料的声子色散关系，并将在单一的理论框架内实现原子和连续谱的耦合模拟。
In this paper we present a new formalism that analytically links atomic variables to continuously distributed local properties and that leads to a concurrent two-level representation of balance laws for atomistic systems with general lattice structure. The new component of this formulation is an explicit decomposition of associated fluxes in multiatomic lattices into components representing the distortions of lattice cells and the rearrangement of atoms within the lattice cells. New formulation of balance laws is obtained in a form that is suitable for a direct atomistic analysis at fine scale to a continuum analysis in coarse scales. The results of this work will provide a new continuum field representation of classical N-body dynamics that can fully reproduce phonon dispersion relations of multiatomic crystalline materials and will enable coupled atomistic and continuum simulations within a single theoretical framework.