Title of article
From first principles: Phase transition mechanisms of hexagonal Sc and Y under pressure
Author/Authors
Kong، نويسنده , , Bo and Zhang، نويسنده , , Lin and Chen، نويسنده , , Xiang-Rong and Zeng، نويسنده , , Ti-Xian and Zeng، نويسنده , , Zhao-Yi and Cai، نويسنده , , Ling-Cang، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2011
Pages
4
From page
1972
To page
1975
Abstract
Using ab initio calculations, it is shown that the E2g mode and the elastic shear modulus C 44 for hexagonal Sc or Y begin to soften at almost the same pressure, which is about 20 GPa for hexagonal Sc and about 5 GPa for hexagonal Y. Their softening behavior might be induced by both electronic s→d transfer and p→d transfer, and may be responsible for the phase transitions of hexagonal Sc and Y metals under pressure.
Keywords
A. Metals , D. Ab initio calculations , D. Phase transition mechanisms
Journal title
Solid State Communications
Serial Year
2011
Journal title
Solid State Communications
Record number
1792875
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