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)
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
YU Yu-Chen , SU Zhen-Xin . FIRST-PRINCIPLES STUDY OF THE PHASE STRACTURES OF Al-Sc ALLOYS[J]. Acta Metall Sin, 2010 , 46(5) : 623 -628 . DOI: 10.3724/SP.J.1037.2009.00827
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