FeAl（B2）合金La,Ac,Sc和Y元素微合金化的第一性原理研究

赵荣达; 朱景川; 刘勇; 来忠红

哈尔滨工业大学金属精密热加工国防重点实验室,哈尔滨,150001

First-principles study of FeAI（B2） microalloyed with La, Ac, Sc and Y

摘要: 采用基于密度泛函理论的第一性原理计算方法,研究了稀土元素（La,Ac,Sc和Y）微合金化对FeA1（B2）有序金属间化合物合金晶体结构、弹性和电子性能的影响.计算结果表明：稀土元素Y易于取代Fe位,而Sc,La和Ac易于取代A1位,其中Ac元素的加入使晶格点阵发生最大的变形.弹性性能的计算表明La,Ac,Sc和Y元素的加入可以改善FeA1（B2）的塑性,其中Fe_7Al_8Sc具有最好的塑性和硬度.稀土元素对合金性能的影响,主要是由于稀土原子的加入改变了Fe和Al电子之间的杂化作用.计算结果与已有的试验结果和理论结果相一致.

关键词:

Abstract: The effects of FeAI（B2） microalloyed with rare earth element （REEs） La, Ac, Sc and Y on structural, elastic and electronic properties are investigated by first-principles calculation based on the density function theory （DFT）. The calculation results show that the REEs Y tend to be substituted for Fe site, while La, Ac and Sc tend to be substituted for A1 site, and Ac causes the largest lattice distortion. The calculation results of elastic properties show that the ductility of FeAI（B2） is improved by the addition of La, Ac, Sc and Y. The FeTAIsSc has better ductility and hardness. The effect of REEs on the performance of alloy is attributed to the variation of hybridization between Fe and A1 electrons. The calculation results are in accordance with experimental and theoretical results.

FeAl（B2）合金La,Ac,Sc和Y元素微合金化的第一性原理研究

哈尔滨工业大学金属精密热加工国防重点实验室,哈尔滨,150001

关键词:

First-principles study of FeAI（B2） microalloyed with La, Ac, Sc and Y

哈尔滨工业大学金属精密热加工国防重点实验室,哈尔滨,150001

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