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金属学报  2006 

O2在NiTi合金(100)表面吸附的理论研究

, PP. 421-425

Keywords: NiTi形状记忆合金,表面吸附,氧分子

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Abstract:

NiTi形状记忆合金是一种广泛使用的生物医学材料,表面形成的氧化膜是其具有良好生物相容性的基础。大量实验表明氧分子在NiTi合金表面的吸附是其形成氧化膜的关键。本文采用密度泛函方法应用赝势基组对NiTi合金(100)表面的电子结构以及氧分子的吸附和解离过程进行了系统研究。结果表明,Ti原子裸露表面比Ni原子裸露表面反应活性高,O2吸附为活化解离吸附,顶位吸附结构最不稳定,易向桥位或洞位吸附转化,桥位吸附对应的吸附结构最为稳定。态密度分析和结构分析表明,O原子与表面的相互作用主要是由O原子价轨道和NiTi合金杂化表面轨道贡献。

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