کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10653535 | 1002885 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Atomistic simulation for the phase stability, site preference and thermal expansion of YFe12âxTx (T=Ti, V, Cr, Mn, Zr, Nb, Mo, W)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The effect of the ternary element on the structural properties of YFe12âxTx (T=Ti, V, Cr, Mn, Zr, Nb, Mo, W) has been studied by using interatomic pair potentials based on ab initio method and lattice inversion equations. Calculated results show that adding ternary element T makes the crystal cohesive energy of YFe12âxTx decrease markedly, which indicates that T helps stabilize the 1:12 phases. The ternary elements T prefer to occupy the 8i sites in these compounds. The calculated results are found in good agreement with the values deduced from experiments. Furthermore, we have calculated the thermal expansion of YFe11V compounds with the ThMn12 structure. The method utilized in the present investigation offers a rather easy and direct way to study the structural properties of YFe12âxTx.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 134, Issue 11, June 2005, Pages 771-776
Journal: Solid State Communications - Volume 134, Issue 11, June 2005, Pages 771-776
نویسندگان
Ping Qian, Nan-Xian Chen, Jiang Shen,