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W掺杂对TiO2中氧空位形成能的影响

祝令刚 周健 孙志梅

祝令刚, 周健, 孙志梅等 . W掺杂对TiO2中氧空位形成能的影响[J]. 北京航空航天大学学报, 2016, 42(1): 54-58. doi: 10.13700/j.bh.1001-5965.2015.0015
引用本文: 祝令刚, 周健, 孙志梅等 . W掺杂对TiO2中氧空位形成能的影响[J]. 北京航空航天大学学报, 2016, 42(1): 54-58. doi: 10.13700/j.bh.1001-5965.2015.0015
ZHU Linggang, ZHOU Jian, SUN Zhimeiet al. Effects of W-doping on formation energy of oxygen vacancy in TiO2[J]. Journal of Beijing University of Aeronautics and Astronautics, 2016, 42(1): 54-58. doi: 10.13700/j.bh.1001-5965.2015.0015(in Chinese)
Citation: ZHU Linggang, ZHOU Jian, SUN Zhimeiet al. Effects of W-doping on formation energy of oxygen vacancy in TiO2[J]. Journal of Beijing University of Aeronautics and Astronautics, 2016, 42(1): 54-58. doi: 10.13700/j.bh.1001-5965.2015.0015(in Chinese)

W掺杂对TiO2中氧空位形成能的影响

doi: 10.13700/j.bh.1001-5965.2015.0015
基金项目: 中央高校基本科研业务费专项资金(30398801)
详细信息
    作者简介:

    祝令刚男,博士,讲师。主要研究方向:金属及其氧化物的计算模拟研究。Tel.:010-82313923E-mail:lgzhu7@buaa.edu.cn;孙志梅女,博士,教授,博士生导师。主要研究方向:陶瓷材料、相变存储材料的计算模拟和实验研究。Tel.:010-82317747E-mail:zmsun@buaa.edu.cn

    通讯作者:

    孙志梅,Tel.:010-82317747E-mail:zmsun@buaa.edu.cn

  • 中图分类号: V252.2;O483;O77+1

Effects of W-doping on formation energy of oxygen vacancy in TiO2

Funds: the Fundamental Research Funds for the Central Universities (30398801)
  • 摘要: 为研究Ti合金中常用的基体强化元素W对合金抗氧化性的作用,利用第一性原理方法计算了W掺杂对Ti合金氧化产物金红石TiO2中氧空位形成能的影响。计算发现,W可以显著增大其近邻位置的氧空位的形成能,使其增大将近0.7 eV,这将有效抑制氧空位的产生以及环境中氧的渗透,对Ti合金的抗氧化性是有益的。同时研究了2个氧空位组成的不同构型的空位对,发现W同样可以增大氧空位对的形成能,但增加的数值平均到每个氧空位只有0.2 eV,即随着氧化的加剧和氧空位浓度的增加,W对抗氧化性能提高的效果减弱。电子态密度分析表明,对于不同构型的氧空位对,体系内的未配对电子分布在不同的能级水平,这导致了不同的空位形成能。

     

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出版历程
  • 收稿日期:  2015-01-06
  • 刊出日期:  2016-01-20

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