张朝辉;张立昆;吴波;叶国新;陈拓;郑耀东;王晨;

• 1:福州大学材料科学与工程学院

摘要(Abstract)：

采用四亚晶格热力学模型,辅助以第一性原理总能计算,研究了具有ThMn12原型结构的YFe10-xSix金属间化合物中元素的占位有序化行为。结果表明,YFe10.2Si1.8和YFe10Si2化合物中稀土元素Y占据2a亚晶格,Fe占据全部8i亚晶格和部分8j,8f亚晶格,Si占据部分8j,8f亚晶格,且Si更倾向于占据8f亚晶格。随温度的变化,YFe10-xSix化合物中各元素的占位有序化行为并不发生改变。本文预测结果与近期文献报道的实验结果相当吻合,间接证明了成分为YFe10Si2的化合物以ThMn12型结构的YFe10.2Si1.8相和α-(Fe,Si)固溶体相的共存形式更为合理。

关键词(KeyWords)： 稀土金属间化合物;有序化行为;热力学模型;第一性原理计算

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金项目(50971043,51001027);; 福建省青年科技创新基金项目(2007F3045)资助

作者(Author): 张朝辉;张立昆;吴波;叶国新;陈拓;郑耀东;王晨;

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DOI:

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