Atomic self-diffusion anisotropy of HCP metals from first-principles calculations

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• 作者：Lian-Ji Zhang^a ; ^b ; Tatiana I. Spiridonova^c ; ^d ; Svetlana E. Kulkova^c ; ^d ; Rui Yang^a ; Qing-Miao Hu^a ; ^{qmhu@imr.ac.cn}
• 关键词：Atomic diffusion ; HCP metals ; First-principles calculations
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：128
• 期：Complete
• 页码：236-242
• 全文大小：723 K
• 卷排序：128

文摘

The calculated anisotropy of the migration energy barrier reduces with increasing supercell size. The optimization of shape and volume matters only for the small size supercell. The calculated self-coeffcients are in general agreement with experimental measurments.