First-Principles Study of the Crystal Structure Prediction and Stacking Fault Energies in Basal and Second Pyramidal Slip Systems of Mg-Y Alloys

3:30 PM - 3:45 PM

[447] First-Principles Study of the Crystal Structure Prediction and Stacking Fault Energies in Basal and Second Pyramidal Slip Systems of Mg-Y Alloys

*Eiki KOSAKAMOTO¹, Takao TSUMURAYA², Shinji ANDO² (1. Grad. Sch. Sci. Tech. Kumamoto Univ., 2. Magnesium Research Center, Kumamoto Univ)

Keywords:第一原理計算、Mg-Y合金、結晶構造探索、積層欠陥エネルギー

第一原理計算手法を用いてMg-Y合金の結晶構造探索を行った．得られた安定構造の底面，二次錐面に対する積層欠陥エネルギーを計算し，非底面すべり系の活性化メカニズムについて詳細な検討を進めた.

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