First-Principles Investigation of L10-Disorder Phase Equilibrium in Fe-Pt System
First-Principles Investigation of L10-Disorder Phase Equilibrium in Fe-Pt System
复制标题
Fe-Pt 体系中 L10 无序相平衡的第一性原理研究
DOI：
10.2320/matertrans.43.2104
复制
发表时间：
2002
影响因子：
1.2
通讯作者：
Ying Chen
中科院分区：
文献类型：
--
作者：
T. Mohri;Ying Chen
第一性原理研究试图研究 Fe-Pt 体系中的 Llo 无序相平衡。本研究包括基于 FLAPW 的基态电子结构总能量计算和基于簇变分法的有限温度统计力学计算。结果表明，磁性对相位稳定性起着至关重要的作用。自旋极化FLAPW计算证实FePt 3 (L1 2 )最稳定的磁态是反铁磁态，并且反铁磁态的结合对于重现实验L1 0 无序转变温度至关重要。基于 Debye-Gruneisen 模型考虑的热振动效应进一步改进了计算的转变温度。
First-principles study is attempted to investigate Llo-disorder phase equilibrium in Fe-Pt system. The present study consists of electronic structure total energy calculations by FLAPW for the ground state and statistical mechanics calculations by Cluster Variation Method for finite temperatures. It is revealed that the magnetism plays a crucial role in the phase stability. The spin polarized FLAPW calculation confirms that the most stable magnetic state for FePt 3 (L1 2 ) is anti-ferro, and the incorporation of anti-ferro magnetic state is critical to reproduce the experimental L1 0 -disorder transition temperature. Thermal vibration effects considered based on Debye-Gruneisen model further improve the calculated transition temperature.