کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10714136 1025569 2012 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural stability of intermetallic compound YCu studied by ab initio total energy calculation
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Structural stability of intermetallic compound YCu studied by ab initio total energy calculation
چکیده انگلیسی
High pressure effect on the structural polymorphy of YCu was studied based on the first principle density functional theory. The calculated values of lattice parameters are in good agreement with the available experimental results. The geometry optimization results indicate the anisotropy of the compressibility of FeB-type YCu under high pressure. It is remarkable that the compressibilities along the b- and c-axes experience an abnormality at about 3.3 GPa. Energy calculation results demonstrate that YCu is stable in the FeB-type structure at low temperature and ambient pressure, which is in good agreement with the experimental results. And there exists a structural phase transition from FeB-type structure to CsCl-type structure at the transition pressure of approximate 6.7 GPa. This is the quantitative theoretical prediction of structural phase transition, and it still awaits the experimental confirmation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 18, 15 September 2012, Pages 3916-3919
نویسندگان
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