【摘 要】
：
The structures of Y2Fe17-xCrx are simulated by the ab initio potentials. The site preference of Cr atom in Y2Fe17 is evaluated and the order is determined as 4f
【机 构】
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Department of Physics,Institute of Applied Physics
【基金项目】
：
国家自然科学基金;国家重点基础研究发展计划(973计划)
论文部分内容阅读
The structures of Y2Fe17-xCrx are simulated by the ab 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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