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

Home > Archive>Volume 46, Issue 11, 2017 >3188-3192

First-principles study of phase stability and solubility in Fe-RE (Y, La and Ce) alloys
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                        Gao XueyunGao Xueyun
School of Material and Metallurgy,Inner Mongolia University of Science and Technology
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Ren HuipingRen Huiping
School of Material and Metallurgy,Inner Mongolia University of Science and Technology
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Li ChunlongLi Chunlong
School of Material and Metallurgy,Inner Mongolia University of Science and Technology
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Wang HaiyanWang Haiyan
School of Material and Metallurgy,Inner Mongolia University of Science and Technology
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Ji YunpingJi Yunping
School of Material and Metallurgy,Inner Mongolia University of Science and Technology
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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
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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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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: S_La>S_Ce>S_Y, correspond to the trend in the solubility formation enthalpies: H_sol(La)< H_sol(Ce)< H_sol(Y).

Key words:solubility; Fe-RE; Stable structure; First-principles

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[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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Received:October 30,2015
Revised:September 29,2016
Adopted:October 18,2016
Online: December 13,2017
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