期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 67, 期 -, 页码 1-10出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2012.08.037
关键词
Ab initio pseudopotential; Misfit strain; Volume size factor; Misfit parameter; Lattice parameter
资金
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan
- Light Metal Educational Foundation Inc.
- Sumitomo Electric Industries Ltd.
- Shimano Corp.
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 0.93 at.% 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. (C) 2012 Elsevier B.V. All rights reserved.
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