Al-Sc合金相结构的第一原理研究
收稿日期: 2009-12-10
修回日期: 2010-03-04
网络出版日期: 2010-05-11
基金资助
国家重点基础研究发展计划资助项目2006CB605103
FIRST-PRINCIPLES STUDY OF THE PHASE STRACTURES OF Al-Sc ALLOYS
Received date: 2009-12-10
Revised date: 2010-03-04
Online published: 2010-05-11
Supported by
Supported by National Basic Research Program of China (No.2006CB605103)
王雨晨 , 苏振兴 . Al-Sc合金相结构的第一原理研究[J]. 金属学报, 2010 , 46(5) : 623 -628 . DOI: 10.3724/SP.J.1037.2009.00827
The formation enthalpies of the Al-Sc compounds and the Al-rich solid solution phase have been studied from first-principles based on plane--wave pseudopotential method. To calculate the electronic structure of the disordered Al-Sc alloys, the small-size special quasirandom structures (SQS), which exhibited similar structure environments as that of the disordered Al-Sc alloys, are employed. It is shown that the Sc atoms in supersaturated solid solution tend to segregation forming ordered Al3Sc< (L12) and AlSc (L10) precipitations. The nucleation mechanism of Al3Sc precipitation phase in the supersaturated Al(Sc) solid solution is analyzed in terms of the calculated densities of states and distributions of electron densities.
Key words： Al-Sc alloy; first-principles; quasirandom structure; precipitate
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