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OALib Journal期刊
ISSN: 2333-9721
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氧原子在γ-TiAl(111)表面吸附的第一性原理研究
, PP. 897-902
Keywords: γ-TiAl,第一原理计算,氧化
Abstract:
运用第一性原理方法对氧原子在γ-TiAl(111)表面的吸附研究表明，氧原子倾向于吸附在近邻表面层多Ti的位置，随着覆盖率的增加，表面不同位置吸附能差别减小.电子结构分析发现，氧原子同表面金属原子形成以离子特性为主的化学吸附.氧化学势对TiAl表面稳定性影响的研究表明，γ-TiAl(111)清洁表面只能在氧化学势很低时可以稳定存在，氧化学势稍高，清洁表面就变得不稳定，氧原子开始吸附，并迅速达到高覆盖率的情况.
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