磁铁
晶界
微观结构
磁化
相(物质)
凝聚态物理
剩磁
材料科学
Atom(片上系统)
相界
分拆(数论)
热力学
化学
结晶学
物理
冶金
磁场
计算机科学
量子力学
数学
组合数学
嵌入式系统
有机化学
作者
Xubo Liu,Z. Altounian,Meidong Huang,Qiming Zhang,J. Ping Liu
标识
DOI:10.1016/j.jallcom.2012.10.056
摘要
Partial replacement of Nd by Y and La helps to decrease temperature coefficients of remanent magnetization for Nd2Fe14 B (2:14:1) based magnets. The efficiency of La/Y doping depends on the distribution of La/Y in the multi-phase microstructure of a Nd–Fe–B magnet. To understand and control the La/Y redistribution, the partitioning of La/Y in 2:14:1 and Nd-rich grain boundary phase have been studied by a first-principles density functional calculation. The total energy calculations indicate that La and Y prefer to enter the 4g and 4f sites in the 2:14:1 phase, respectively. The substitution energies of La and Y in 2:14:1 are positive (0.41 eV/atom) and negative (−0.38 eV/atom), respectively. The results indicate that Y prefers to enter the 2:14:1 phase while La tends to be expelled from 2:14:1 phase to Nd-rich grain boundary phase. This is the thermodynamic origin for the different partition behavior of La and Y in Nd–Fe–B magnets, which affects the magnetic properties.
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