科研之友
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摘要
First-principle calculations have been performed to study the electronic structure and energetics of the dissolution of aluminum in alpha-iron and the interaction between Al atoms and vacancies (V). We find that the formation of small V(n)Al(m) complexes (n, m=0-4) is energetically favorable. Their stability is mainly driven by strong Al-V attractions whereas Al-Al interactions are repulsive. Using ab initio predictions, a rate theory based model that accounts for the evolution of aluminum and vacancies created upon rapid quenching has been developed to explore the influence of Al in the presence of the VnAlm complexes in alpha-iron. Finally, using the Le Claire's diffusion model, the diffusion properties of solute Al are investigated.
- 出版日期2010-5-1
- 单位中国地震局
