Atomistic simulation of mechanical properties of diamond and silicon carbide by a field theory
Atomistic simulation of mechanical properties of diamond and silicon carbide by a field theory
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通过场论对金刚石和碳化硅的机械性能进行原子模拟
DOI：
10.1088/0965-0393/15/5/011
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发表时间：
2007
影响因子：
1.8
通讯作者：
James D. Lee
中科院分区：
文献类型：
--
作者：
Liming Xiong;Youping Chen;James D. Lee
本文介绍了多尺度场论及其在涉及三体相互作用力的原子系统建模和仿真中的应用。介绍了多尺度场论的原子公式。基于场论的数值模拟研究了金刚石和碳化硅在原子尺度上的材料行为。我们获得了与金刚石和碳化硅的第一原理计算所获得的拉伸强度和弹性模量接近的值。揭示了它们的纳米级变形和失效机制。有趣的是，与碳化硅不同，在拉伸载荷下，金刚石在失效之前经历了相变和局部非晶化。讨论了该原子场理论的潜在应用。
This paper presents a multiscale field theory and its application in modelling and simulation of atomistic systems involving three-body interaction forces. Atomistic formulation of the multiscale field theory is introduced. Numerical simulations based on the field theory are performed to investigate the material behaviours of diamond and silicon carbide at the atomic scale. We have obtained the tensile strength and the elastic modulus that approach that obtained by first principles calculations for both diamond and silicon carbide. Their nanoscale deformation and failure mechanism are revealed. It is interesting to observe that under tensile loading, unlike silicon carbide, diamond has gone through a phase transformation as well as local amorphization before failure. The potential application of this atomic field theory is discussed.