Density-Functional-Theory-Based Finite-Element Analysis of Diamond Single Crystal
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概要
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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.
著者
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Ogata Shigenobu
Department Of Adaptive Machine Systems Graduate School Of Osaka University
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Kimizuka Hajime
Department Of Mechanical Engineering Graduate School Of Engineering Osaka University
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TODA Naohiro
Department of Mechanical Science and Bioengineering, Graduate School of Engineering Science, Osaka University
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