First-principles studies on lattice constants and local lattice distortions in solid solution aluminum alloys
First-principles studies on lattice constants and local lattice distortions in solid solution aluminum alloys
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DOI：
10.1016/j.commatsci.2012.08.037
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发表时间：
2013-02
影响因子：
3.3
通讯作者：
T. Uesugi;K. Higashi
中科院分区：
文献类型：
--
作者：
T. Uesugi;K. Higashi
基于第一性原理计算，使用 3.70、3.13、1.56 和 0.93at.% 合金研究了 55 Al 基固溶体的晶格常数变化以及溶质原子引起的局部晶格畸变。对于所有计算的 Al-X 系统，溶质和溶剂 Al 原子之间的第一最近邻原子间距离相对恒定。计算出的体积尺寸因子和失配应变与文献中的实验数据非常吻合。使用 Eshelby 方法解释了失配应变与体积尺寸因子之间观察到的线性关系。还讨论了错配应变在估计因固溶强化而增加的屈服应力中的应用。计算出的固溶强化程度与现有的实验值非常吻合。
Changes in the lattice constants of 55 Al-based solid solutions, as well as local lattice distortions induced by solute atoms, were studied on the basis of first-principles calculations using 3.70, 3.13, 1.56, and 0.93at.% alloys. The first nearest-neighbor interatomic distances between the solute and the solvent Al atoms were relatively constant for all calculated Al–X systems. The calculated volume size factor and the misfit strain were in good agreement with the experimental data available in the literature. The linear relationship observed between the misfit strain and the volume size factor was explained by using the Eshelby approach. A discussion of the application of the misfit strains to the estimation of increasing yield stress due to the solid solution strengthening was also presented. The calculated extent of solid solution strengthening was in good agreement with the available experimental values.