12Y.tI26、Fe17Y2.hP38和Fe2Y.cF24,Fe-Ce的穩(wěn)定結(jié)構(gòu)為Fe17Ce2.hP38、Fe19Ce5.hR24和Fe2Ce.cF24?；谙「褡託饨y(tǒng)計(jì)熱力學(xué)理論,利用第一性原理計(jì)算得到了稀土元素在α-Fe中隨溫度變化的固溶度曲線。結(jié)果顯示,稀土Y、La和Ce元素在α-Fe中的固溶度為SLa>SCe>SY,這一趨勢對應(yīng)于三者在α-Fe中的溶解形成焓關(guān)系Hsol(La)< Hsol(Ce)< Hsol(Y)."/>

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Fe-RE(Y、La和Ce)合金中相穩(wěn)定性和固溶度的第一性原理研究
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內(nèi)蒙古科技大學(xué)材料與冶金學(xué)院,內(nèi)蒙古科技大學(xué)材料與冶金學(xué)院,內(nèi)蒙古科技大學(xué)材料與冶金學(xué)院,內(nèi)蒙古科技大學(xué)材料與冶金學(xué)院,內(nèi)蒙古科技大學(xué)材料與冶金學(xué)院

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國家自然科學(xué)基金項(xiàng)目（面上項(xiàng)目，重點(diǎn)項(xiàng)目，重大項(xiàng)目）


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

    合金元素的固溶度對于新型合金的設(shè)計(jì)和合金動(dòng)力學(xué)過程的研究具有重要的作用。本文利用密度泛函理論,計(jì)算了Fe-RE二元化合物的基態(tài),確定了Fe-Y和Fe-Ce體系的穩(wěn)態(tài)和亞穩(wěn)態(tài)結(jié)構(gòu)。計(jì)算結(jié)果表明,Fe-Y的穩(wěn)定結(jié)構(gòu)為Fe12Y.tI26、Fe17Y2.hP38和Fe2Y.cF24,Fe-Ce的穩(wěn)定結(jié)構(gòu)為Fe17Ce2.hP38、Fe19Ce5.hR24和Fe2Ce.cF24?；谙「褡託饨y(tǒng)計(jì)熱力學(xué)理論,利用第一性原理計(jì)算得到了稀土元素在α-Fe中隨溫度變化的固溶度曲線。結(jié)果顯示,稀土Y、La和Ce元素在α-Fe中的固溶度為SLa>SCe>SY,這一趨勢對應(yīng)于三者在α-Fe中的溶解形成焓關(guān)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,李春龍,王海燕,計(jì)云萍. Fe-RE(Y、La和Ce)合金中相穩(wěn)定性和固溶度的第一性原理研究[J].稀有金屬材料與工程,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
  • 錄用日期:2016-10-18
  • 在線發(fā)布日期: 2017-12-13
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