Structure and Curie temperature of Y2Fe17−xCrx

被引：0
作者：
Shiqiang Hao
Nanxian Chen
机构：
[1] Tsinghua University,Department of Physics
[2] University of Science and Technology of Beijing,Institute of Applied Physics
来源：
Science in China Series G: Physics, Mechanics and Astronomy | 2003年 / 46卷
关键词：
structure determination; site preference; interatomic potentials; Curie temperature; lattice inversion;
D O I：
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中图分类号：
学科分类号：
摘要：
The structures of Y2Fe17−xCrx are simulated by theab initio potentials. The site preference of Cr atom in Y2Fe17 is evaluated and the order is determined as 4f, 12j, which is close to the experimental result. Based on the site preference behavior, the calculated parameters and the atom sites of Y-Fe-Cr system are studied. The result corresponds well to observed data. Further, the DOS of the relaxed structures are calculated and the variation in Curie temperature is explained qualitatively by the spin-fluctuation theory.
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页码：356 / 361
页数：5
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