期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 21, 期 41, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/21/41/415503
关键词
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资金
- National Basic Research Program of China [2005CB623703]
A first-principles total-energy plane-wave pseudopotential method based on density functional theory has been used to investigate the site preference of Si in Al3Ti. The site preference parameter S has been calculated and the value of S decreases on increasing Si concentration, but is always greater than 1 while the Si concentration is lower than 25 at.%, indicating Si has a strong site preference for the Al sublattice. The physical origin of the site preference of Si in Al3Ti was studied by calculating the densities of states (DOSs) of the Al3Ti-Si systems. The heat of formation and the DOS of the position of the Fermi energy level were also studied to analyze the site preference of Si in Al3Ti.
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