108 ハイブリッド量子/古典分子動力学法によるアルミナ転位運動と添加元素効果解析(OS1.固体物理/流体物理のマルチフィジックス/マルチスケール解析(3),オーガナイズドセッション) [in Japanese] 108 Hybrid Quantum/Classical Molecular-Dynamics Study on Dislocation Motion and Nanodopant Effects in Alumina [in Japanese]
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We perform molecular-dynamics simulations to investigate the atomic and electronic structures of a basal edge dislocation in α-Al_2O_3. Inter-core interactions between a dissociated partial pair are evaluated by a million-atom classical molecular dynamics. The interactions consists of a short-ranged repulsion due to the elastic interaction between two singular points and a long-ranged attraction due to the stacking-fault formed between the two partials. The atomic rearrangements in the full and in the partial dislocation cores are analyzed by a hybrid quantum/classical molecular dynamics method. The local electronic structure in the dislocation core is evaluated by the density-functional method applied for a quantum-cluster region in the hybrid simulation. Effects of a doped Si atom segregated to the dislocation core are also analyzed.
- The Proceedings of The Computational Mechanics Conference
The Proceedings of The Computational Mechanics Conference 2009.22(0), 390-391, 2009
The Japan Society of Mechanical Engineers