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首页> 外文期刊>Materials science forum >Effects of Alloying Elements on the Stability of w-Fe Phase in Steel: A Density Functional Theory Study
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Effects of Alloying Elements on the Stability of w-Fe Phase in Steel: A Density Functional Theory Study

机译：合金元素对钢中W-FE相稳定性的影响：密度函数理论研究

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摘要

Recent advances in transmission electron microscopy (TEM) in respect of structural characterization down to atomic scale have enabled confirmation of stabilization of long ignored hexagonal omega (ω) phase in steel. The presence of ω phase is suggested to increase the strength of steel, and one of the factors concerning its stabilization is enrichment caused by the presence of certain solute atoms in the nanometer sized areas. Here, we report a density functional theory study conducted on a (3×3×2) ω-Fe supercell by introducing alloying elements in such a way that at a particular instant, either interstitial or substitutional C co-exist with any one of the elements Mn, Cr, Al, Si, and Co in substitutional position. From total energy calculations, we show that the cohesive energy of oi-Fe supercell increases in general, and the most stable combinations in the decreasing order of stability are C_(sub)-Cr > C_(sub)-Co > C_(sub)-Si. Even though the ferromagnetic state is more stable when compared to non-magnetic and antiferromagnetic configurations, the total magnetism of the supercell decreases as some of the atoms acquire negative magnetic moments. The density of states analysis shows that the d-band width of Fe decreases in presence of alloying elements, and this can lead to increased cohesive energy. Our results elucidate that the presence of minor alloying elements can be a factor in stabilizing the metastable ω-phase in steel.
机译：在透射电子显微镜（TEM）在相对于结构表征的下降到原子级的最新进展已经使能长期忽略六边形的ω（ω）在钢相的稳定化的确认。 ω相的存在，建议增加钢的强度，并且关于其稳定化的因素之一是由在纳米尺寸的区域内的某些溶质原子的存在富集。在这里，我们报告进行的密度泛函理论研究的一个（3×3×2）ω-铁超晶胞通过以这样的方式引入合金元素，在特定时刻，任一填隙或取代C CO并存与的任一元素锰，铬，铝，硅，和Co置换位置。从总能量的计算，我们表明，OI-Fe的内聚能在一般超晶胞增加，并且在稳定性的递减顺序最稳定的组合是C_（子）-Cr> C_（子）-Co> C_（子） -si。即使相对于非磁性和反铁磁结构时，铁磁状态更稳定，超晶胞的总磁性降低，因为一些原子获得负磁矩。的状态分析显示密度Fe的d带宽在合金元素的存在而减小，并且这可以导致增加的内聚能。我们的研究结果阐明次要合金元素的存在可以在钢中稳定亚稳ω相的一个因素。

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  • 来源
    《Materials science forum》 |2021年第2期|1246-1251|共6页
  • 作者

    S. Assa Aravindh; Sakari Pallaspuro; Wei Cao; Mahesh Somani; Matti Alatalo; Marko Huttula; Jukka Koemi;

  • 作者单位

    Nano and Molecular Systems Research Unit CASR University of Oulu FIN-90014 Finland;

    Materials and Mechanical Engineering CASR University of Oulu FIN-90014 Finland;

    Nano and Molecular Systems Research Unit CASR University of Oulu FIN-90014 Finland;

    Materials and Mechanical Engineering CASR University of Oulu FIN-90014 Finland;

    Nano and Molecular Systems Research Unit CASR University of Oulu FIN-90014 Finland;

    Nano and Molecular Systems Research Unit CASR University of Oulu FIN-90014 Finland;

    Materials and Mechanical Engineering CASR University of Oulu FIN-90014 Finland;

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  • 正文语种 eng
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  • 关键词

    Density functional theory; omega Fe; Cohesive energy; Density of states; Steel;

    机译：密度泛函理论;欧米茄零;凝聚力;国家密度;钢;

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