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首页> 外文会议>New developments on metallurgy and applications of high strength steels >THE EFFECT OF CARBON ON THE ELECTRONIC STRUCTURE OF FeNi ALLOYS CONTAINING A STACKING FAULT
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THE EFFECT OF CARBON ON THE ELECTRONIC STRUCTURE OF FeNi ALLOYS CONTAINING A STACKING FAULT

机译：碳对FeNi合金堆垛层错电子结构的影响

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摘要

Fe-Ni alloys are widely used in high temperature applications. Under appropriate operative conditions the accumulation of carbon at microvoids, grain boundaries and defects produce an important loss of its mechanical resistance. In the present work, we have studied the interaction of carbon with FCC Fe-Ni alloy in a 1:1 ratio containing a stacking fault (SF). As model of the alloy, we used a 182 atoms supercell forming a seven layer slab of (111) compact planes. The normal stacking sequence, ABCABC was changed to ABABC. We used two calculation methods widely known in materials science simulations, the first a tight binding approach and the second the VASP (Vienna Ab Initio Simulation package) which is a Density Functional Theory method. The calculations were performed at the central zone of the cell finding the optimum geometry for the carbon atom. We used the concept of Density of States (DOS) to study the electronic structure and the Crystal Orbital Overlap Population (COOP) for bonding analysis. The zone close to the SF becomes an accumulation zone. The metal-metal bonding is dramatically reduced when carbon is included while a strong Ni-C and Fe-C bond is developed.
机译：Fe-Ni合金广泛用于高温应用。在适当的操作条件下，碳在微孔，晶界和缺陷处的积累会严重降低其机械强度。在目前的工作中，我们已经研究了碳与FCC Fe-Ni合金以1：1的比率相互作用，其中包含堆积缺陷（SF）。作为合金的模型，我们使用了182个原子的超级电池，形成了由（111）紧密平面组成的七层平板。正常堆叠顺序ABCABC更改为ABABC。我们使用了两种在材料科学仿真中广为人知的计算方法，第一种是紧密绑定方法，第二种是VASP（维也纳Ab Initio仿真程序包），这是一种密度泛函理论方法。在电池的中心区域进行计算，找到碳原子的最佳几何形状。我们使用状态密度（DOS）的概念来研究电子结构，并使用晶体轨道重叠人口（COOP）进行键合分析。靠近SF的区域成为积累区域。当形成强Ni-C和Fe-C键时，当包含碳时，金属-金属键会大大减少。

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  • 来源
  • 会议地点 Buenos Aires(AR)
  • 作者

    González G.; Jasen P.; González E.; Moro L.; Juan A.;

  • 作者单位

    Departamento de Ingeniería Mecánica, UTN – FRBB, (8000) Bahía Blanca, Argentina;

    Departamento de Ingeniería Eléctrica, UTN – FRBB, (8000) Bahía Blanca, Argentina,Departamento de Física, UNS, (8000) Bahía Blanca, Argentina;

    Departamento de Ingeniería Mecánica, UTN – FRBB, (8000) Bahía Blanca, Argentina,Departamento de Física, UNS, (8000) Bahía Blanca, Argentina;

    Departamento de Ingeniería Mecánica, UTN – FRBB, (8000) Bahía Blanca, Argentina,Departamento de Física, UNS, (8000) Bahía Blanca, Argentina;

    Departamento de Física, UNS, (8000) Bahía Blanca, Argentina;

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  • 正文语种 eng
  • 中图分类 碳素钢;
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