First-Principles Calculation of L10-Disorder Phase Boundary in Fe-Pd System
First-Principles Calculation of L10-Disorder Phase Boundary in Fe-Pd System
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DOI：
10.2320/matertrans.45.1478
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发表时间：
2004-05
影响因子：
1.2
通讯作者：
T. Mohri;Ying Chen
中科院分区：
文献类型：
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作者：
T. Mohri;Ying Chen
将第一性原理FLAPW电子结构计算与集团变分法相结合，计算了Fe-Pd体系的L10无序相界。基态总能量的计算很好地预测了相图的全局趋势。根据团簇变分法给出的自由能公式，计算了L10无序的转变温度，与实验值符合得很好。热振动效应的纳入进一步提高了协议。然而，本计算没有实现全等组成从化学计量的偏移。
L10-disorder phase boundaries for Fe-Pd system are calculated by combining first-principles FLAPW electronic structure calculation with Cluster Variation Method. The total energy calculation at the ground state well predicted the global tendencies of the phase diagram. The calculated transition temperature of L10-disorder based on the free energy formulated by Cluster Variation Method is in good agreement with experimental one. The incorporation of thermal vibration effects further improves the agreement. The shift of the congruent composition from the stoichiometry is, however, not realized by the present calculation.