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Fe-RE(Y、La和Ce)合金中相稳定性和固溶度的第一性原理研究
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作者单位:

内蒙古科技大学材料与冶金学院,内蒙古科技大学材料与冶金学院,内蒙古科技大学材料与冶金学院,内蒙古科技大学材料与冶金学院,内蒙古科技大学材料与冶金学院

基金项目:

国家自然科学基金项目（面上项目，重点项目，重大项目）


First-principles study of phase stability and solubility in Fe-RE (Y, La and Ce) alloys
Author:
Affiliation:

School of Material and Metallurgy,Inner Mongolia University of Science and Technology,School of Material and Metallurgy,Inner Mongolia University of Science and Technology,School of Material and Metallurgy,Inner Mongolia University of Science and Technology,School of Material and Metallurgy,Inner Mongolia University of Science and Technology,School of Material and Metallurgy,Inner Mongolia University of Science and Technology

Fund Project:

China Postdoctoral Science Foundation (2013M532053); Postdoctoral Science Foundation of Shaanxi Province (0103-18420058); Fundamental Research Funds for the Central Universities of China

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    摘要:

    合金元素的固溶度对于新型合金的设计和合金动力学过程的研究具有重要的作用。本文利用密度泛函理论,计算了Fe-RE二元化合物的基态,确定了Fe-Y和Fe-Ce体系的稳态和亚稳态结构。计算结果表明,Fe-Y的稳定结构为Fe12Y.tI26、Fe17Y2.hP38和Fe2Y.cF24,Fe-Ce的稳定结构为Fe17Ce2.hP38、Fe19Ce5.hR24和Fe2Ce.cF24。基于稀格子气统计热力学理论,利用第一性原理计算得到了稀土元素在α-Fe中随温度变化的固溶度曲线。结果显示,稀土Y、La和Ce元素在α-Fe中的固溶度为SLa>SCe>SY,这一趋势对应于三者在α-Fe中的溶解形成焓关系Hsol(La)< Hsol(Ce)< Hsol(Y).

    Abstract:

    The solubility limit of elements plays a crucial role in alloy designing, as well as in the understanding of kinetic processes in alloys. Using first-principles calculations, we calculated the ground states of Fe-RE compound, and predicted the stable and metastable structures of Fe-Y and Fe-Ce. The results indicate that the stable structures for Fe-Y compounds are Fe12Y.tI26, Fe17Y2.hP38 and Fe2Y.cF24, and those for Fe-Ce binary are Fe17Ce2.hP38, Fe19Ce5.hR24 and Fe2Ce.cF24. Based on the statistical-thermodynamic theory of dilute lattice gas, we presented a systematic series of calculations of the solubility limits of RE in α-Fe as a function of temperature. It is found that the solubilities are sorted in the following order: SLa>SCe>SY, correspond to the trend in the solubility formation enthalpies: Hsol(La)< Hsol(Ce)< Hsol(Y).

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高雪云,任慧平,李春龙,王海燕,计云萍. Fe-RE(Y、La和Ce)合金中相稳定性和固溶度的第一性原理研究[J].稀有金属材料与工程,2017,46(11):3188~3192.[Gao Xueyun, Ren Huiping, Li Chunlong, Wang Haiyan, Ji Yunping. First-principles study of phase stability and solubility in Fe-RE (Y, La and Ce) alloys[J]. Rare Metal Materials and Engineering,2017,46(11):3188~3192.]
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  • 收稿日期:2015-10-30
  • 最后修改日期:2016-09-29
  • 录用日期:2016-10-18
  • 在线发布日期: 2017-12-13

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