Stress calculation in atomistic simulations of perfect and imperfect solids
Stress calculation in atomistic simulations of perfect and imperfect solids
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DOI：
10.1063/1.1328406
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发表时间：
2001-01-01
影响因子：
3.2
通讯作者：
Delph, TJ
中科院分区：
文献类型：
--
作者：
Cormier, J;Rickman, JM;Delph, TJ
我们分析了局部应力张量的实空间表达式。这个张量严格满足线性动量守恒。从这个表达式可以得到一个用于固体原子模拟的粗粒度张量。然后通过考虑均匀应变的结晶固体和含有超大夹杂物的晶体固体来验证我们的配方。在后一种情况下，与各向异性弹性理论的结果进行了直接比较。我们发现，在远场范围内，我们能够得到与合适的平均连续介质解很好的一致性。此外，与在原子分析中广泛使用的应力张量相比，这里导出的粗粒度张量似乎提供了更高的精度。(C) 2001年美国物理研究所。
We analyze a real-space expression for the local stress tensor. This tensor rigorously satisfies conservation of linear momentum. From this expression a coarse-grained tensor is obtained for use in atomistic simulations of solids. Our formulation is then validated by considering both a homogeneously strained crystalline solid and one containing an oversized inclusion. In the latter case a direct comparison is made with results from anisotropic elasticity theory. We find that we are able to obtain good agreement with the suitably averaged continuum solutions in the far-field regime. Moreover, the coarse-grained tensor derived here appears to offer superior accuracy as compared to a stress tensor that has been widely used in atomistic analysis. (C) 2001 American Institute of Physics.