温恒瑶,龙文元

• 1:南昌航空大学航空制造工程学院

摘要(Abstract)：

添加Ti元素能有效地提高Nb-Si基合金的抗氧化性,但对于其机理仍缺少一些理论上的解释。采用第一性原理的方法研究了Ti掺杂Nb/Nb_5Si_3基合金氧化过程中存在的几种重要点缺陷杂质。结果表明:当Ti掺杂量为0～15.6 at%时,Nb/Nb_5Si_3复合基合金中的形成能逐渐降低,当Ti掺杂含量为15.6 at%时,达到最稳定的状态;当Ti掺杂量为15.6 at%～25 at%时,Nb/Nb_5Si_3复合基合金的稳定性逐渐降低,对抗氧化性能造成不利影响;O杂质和Si空位的形成能当Ti掺杂量为15.6 at%时达到最高,说明Ti能更有效地降低氧扩散及空位缺陷的进入,从而提高了Nb/Nb_5Si_3基合金的抗氧化性能。

关键词(KeyWords)： 第一性原理;抗氧化性;形成能

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金(51271091);; 江西省自然科学基金项目(20161BAB206107);; 江西省研究生创新基金(YC2018-S367)

作者(Author): 温恒瑶,龙文元

DOI: 10.13289/j.issn.1009-6264.2019-0241

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