Density-Functional-Theory-Based Finite-Element Analysis of Diamond Single Crystal

抄録

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.