First-principles calculations of solute–vacancy interactions in aluminum

• 来源期刊: 中国物理B（英文版）
• 关键词: first-principles calculations solute–vacancy binding aluminum alloys
• 年，卷（期）: 2020,（6）
• 页码范围: 422-427
• 页数: 6页
• 语种: 英文
• DOI: 10.1088/1674-1056/ab8458

摘要

The interactions of solute atoms with vacancies play a key role in diffusion and precipitation of alloying elements,ultimately infl uencing the mechanical properties of aluminum alloys. In this study, first-principles calculations are sys-tematically performed to quantify the solute–vacancy interactions for the 3d–4p series and the 4d–5p series. The solute–vacancy interaction gradually transforms from repulsion to attraction from left to right. The solute–vacancy binding energy is sensitive to the supercell size for elements at the beginning. These behaviors of the solute–vacancy binding energy can be understood in terms of the combination and competition between the elastic and electronic interactions. Overall, theelectronic binding energy follows a similar trend to the total binding energy and plays a major role in the solute–vacancy interactions.