刘飞

• 1:天津理工大学中环信息学院机械工程系

摘要(Abstract)：

采用第一性原理的方法计算了Ti、Nb、Zr固溶于γ-Fe-(B)后形成晶胞的体积变化率、晶胞总能、结合能、态密度、差分电荷密度、迁移激活能及力学性能,并由此研究了Ti、Nb、Zr与γ-Fe-(B)的微观作用机理。结果表明,3种原子均优先取代γ-Fe-(B)晶胞中顶角位置的Fe原子。Ti掺杂后,γ-Fe-(B)的结合能降低,B原子的迁移激活能降低,B原子可能更容易偏聚。Nb、Zr掺杂后,γ-Fe-(B)的结合能升高,增加γ-Fe-(B)的稳定性。Zr对于提高γ-Fe-(B)稳定性的作用要大于Nb固溶。γ-Fe-(B)晶胞中,主要以离子键为主,并伴随少量的共价键;γ-Fe-(B)-Ti晶胞中主要形成的是较弱的离子键;而γ-Fe-(B)-Nb、γ-Fe-(B)-Zr晶胞中主要形成的是较强的共价键。M、Fe、B均提供成键电子,参与成键的是Md、Fe3d和B2p轨道。γ-Fe-(B)-Ti晶胞中Ti3d电子相对比较局域,参与成键的作用较弱,γ-Fe-(B)-Nb及γ-Fe-(B)-Zr晶胞中Nb4d电子及Zr4d电子离域性较强,成键能力较强。Ti、Nb、Zr均能提高γ-Fe-(B)的力学性能,主要表现为硬度及抗压强度有所提高,但塑性及韧性变化不大。Zr对于提升体系硬度的作用效果是最明显的。论文依据合金元素对γ-Fe-(B)电子结构的影响,探讨了Ti、Nb、Zr及B原子对于提高材料淬透性的影响机制。

关键词(KeyWords)： 第一性原理;γ-Fe-(B);Ti、Nb、Zr;电子结构

Abstract:

Keywords:

基金项目(Foundation): 天津市教委科研计划(2019KJ157)

作者(Author): 刘飞

DOI: 10.13289/j.issn.1009-6264.2020-0436

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