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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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点缺陷对γ－TiAl(100)表面O原子吸附和扩散影响的第一性原理研究
DOI: 10.3724/SP.J.1037.2013.00408, PP. 1387-1391
Keywords: &gamma,－TiAl,(100)表面,Si掺杂,W掺杂,空位,O的扩散
Abstract:
利用基于密度泛函理论的第一性原理计算了γ－TiAl(100)表面附近空位、Si和W掺杂的形成能,以及它们对O原子在该表面附近吸附和扩散的影响.计算结果表明,在掺杂体系中,Si原子更容易替代表面第1层Al原子的位置,而W原子更容易替代表面第2层Ti原子的位置,且2者均使其近邻吸附O原子的吸附能升高.因此,Si更容易偏析在表面第1层上,而W更容易偏析在表面第2层上,且抑制了O原子在γ－TiAl(100)表面的吸附.在空位缺陷体系中,表面第1层Ti原子空位比Al原子空位更易形成.在干净表面、Ti空位表面、Si掺杂和W掺杂表面体系中,O原子从表面上到表面下第2层扩散的能垒分别为1.98,1.34,2.53和2.69eV,相对于干净表面,Ti空位缺陷的形成使得O原子在γ－TiAl(100)表面附近的扩散更加容易,而Si和W掺杂使得O原子在γ－TiAl(100)表面上的扩散更加困难.
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