论文标题
在铝中溶质脱水聚类
Solute-Vacancy Clustering in Aluminum
论文作者
论文摘要
我们提出了广泛的第一原理数据库，这些数据库的溶质 - 异源，杂种溶质 - 溶质和溶质 - 溶质 - 溶质 - 胶合结合能的相关合金元件中铝的结合能。我们特别关注具有铝，即Cu，Mg和Si的主要合金元件的系统。我们考虑物理因素，例如溶质大小和金属间化合物的形成能，以与结合能相关。同类溶质 - 溶剂 - 胶囊和杂种（Cu，Mg或Si） - 溶剂 - 胶合体络合物的系统研究表明，空缺在稳定溶质溶质对中的总体效应。溶质 - 溶剂视口三重态的计算结合能成功地解释了几种实验观察结果，这些观察结果仍然无法解释文献中所报告的成对结合能。此处介绍的结合能数据库阐明了铝中溶质簇和空位之间的相互作用，并有望洞悉具有定制性能的高级AL合金设计。
We present an extensive first-principles database of solute-vacancy, homoatomic, heteroatomic solute-solute, and solute-solute-vacancy binding energies of relevant alloying elements in aluminum. We particularly focus on the systems with major alloying elements in aluminum, i.e., Cu, Mg, and Si. We consider physical factors such as solute size and formation energies of intermetallic compounds to correlate with binding energies. Systematic studies of the homoatomic solute-solute-vacancy and heteroatomic (Cu, Mg, or Si)-solute-vacancy complexes reveal the overarching effect of the vacancy in stabilizing solute-solute pairs. The computed binding energies of the solute-solute-vacancy triplet successfully explain several experimental observations that remained unexplained by the reported pair binding energies in literature. The binding energy database presented here elucidates the interaction between solute cluster and vacancy in aluminum, and it is expected to provide insight into the design of advanced Al alloys with tailored properties.
