Density-Functional-Theory-Based Finite-Element Analysis of Diamond Single Crystal
Density-Functional-Theory-Based Finite-Element Analysis of Diamond Single Crystal
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基于密度泛函理论的金刚石单晶有限元分析
DOI：
10.1299/jmmp.3.541
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发表时间：
2009
期刊：
影响因子：
--
通讯作者：
S. Ogata
中科院分区：
文献类型：
--
作者：
N. Toda;H. Kimizuka;S. Ogata
采用基于第一性原理密度泛函理论的有限元分析方法，对单晶金刚石的非线性大弹性变形进行了分析。基于第一性原理计算，对蝇体进行有限元分析，得到其应力应变关系，同时建立其数值数据库，使我们能够在有限应变条件下不需要任何经验参数即可获得高精度应力。分析了不同应力条件下金刚石晶体的抗剪强度和力学行为，并利用该分析方法研究了金刚石晶体柱模型的单轴变形。
We apply a finite-element analysis method based on first-principles density functional theory, to evaluate the nonlinear large elastic deformation of single-crystal diamond. The stress-strain relations are obtained during finite-element analysis on the fly based on the first-principles calculations and their numerical database is simultaneously constructed, which enables us to obtain high-precision stress without any empirical parameters even under finite strained conditions. The shear strength and mechanical behavior of diamond crystal are analyzed under various stress conditions, and then the uniaxial deformation of a diamond-crystal pillar model is examined through the present analysis method.
DOI：
10.1088/0965-0393/15/2/003
发表时间：
2007-03
影响因子：
1.8
作者：
Y. Umeno;Y. Kinoshita;T. Kitamura
通讯作者：
Y. Umeno;Y. Kinoshita;T. Kitamura