Ordering Transition of L10-FeNi Promoted by Doping Bi/Pb/Au/Cu with First Principles

doi:10.12068/j.issn.1005-3026.2025.20240052

Abstract

Abstract:

The FeNi material with L1₀ ordered structure has excellent magnetic properties and broad application prospects. However， the formation temperature of the L1₀ structure in FeNi is low， and the atomic ordering diffusion is slow at this temperature. Therefore， it is difficult to directly synthesize L1₀-FeNi in the experiment. The effects of doping with Bi， Pb， Au， and Cu elements on the ordering diffusion and magnetic properties of FeNi were investigated by using the first principles. The results show that doping with a third element can effectively improve the formation kinetics of FeNi， thereby promoting the ordering transition of FeNi. Among them， Au and Cu elements are easier to substitute for the matrix atoms and are doped into the lattice， which is more conducive to the stability of the structure. Bi， Pb， Au， and Cu are more likely to occupy the Fe site. The doping of elements can effectively reduce the vacancy formation energy of FeNi， which reduces the diffusion activation energy and promotes the diffusion and transfer of Fe and Ni atoms. Therefore， the disorder-order transition barrier of FeNi can be lowered to effectively improve the ordering transition of FeNi. The doping of third elements at the Ni site has little effect on the electronic structure and magnetic properties of FeNi.

Key words: L1₀-FeNi, ordering transition, magnetic property, diffusion activation energy

CLC Number:

TG 111.2

Qun-shou WANG, Jia-yu TANG, shuang YAO, Wen-li PEI. Ordering Transition of L1₀-FeNi Promoted by Doping Bi/Pb/Au/Cu with First Principles[J]. Journal of Northeastern University(Natural Science), 2025, 46(10): 59-65.

Figures/Tables 9

References 30

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结构类型	掺杂比/%	被替换原子	原子坐标
有序	3.125	1Fe	(0.75,0.25,0.5)
	3.125	1Ni	(0,0.25,0.25)
	6.250	2Fe	(0.75,0.25,0.5)	(0.25,0.25,0.5)
		2Ni	(0,0.25,0.25)	(0.5,0.25,0.25)
		1Fe1Ni	(0.75,0.25,0.5)	(0.5,0.25,0.25)

结构类型	掺杂比/%	被替换原子	原子坐标
有序	3.125	1Fe	(0.75,0.25,0.5)
	3.125	1Ni	(0,0.25,0.25)
	6.250	2Fe	(0.75,0.25,0.5)	(0.25,0.25,0.5)
		2Ni	(0,0.25,0.25)	(0.5,0.25,0.25)
		1Fe1Ni	(0.75,0.25,0.5)	(0.5,0.25,0.25)

掺杂元素	替换原子	a/nm	b/nm	c/nm	c/a	体积×10³/nm³	变化率/%
无		0.355	0.355	0.358	1.008	360.95
Bi	Fe	0.359	0.359	0.362	1.008	373.62	3.51
Pb		0.359	0.359	0.361	1.006	372.29	3.14
Au		0.358	0.358	0.359	1.003	367.85	1.91
Cu		0.356	0.356	0.357	1.003	361.34	0.11
Bi	Ni	0.358	0.358	0.365	1.020	374.81	3.84
Pb		0.358	0.358	0.365	1.020	373.67	3.52
Au		0.357	0.357	0.362	1.014	368.65	2.13
Cu		0.355	0.355	0.359	1.011	362.28	0.37

掺杂元素	替换原子	a/nm	b/nm	c/nm	c/a	体积×10³/nm³	变化率/%
无		0.355	0.355	0.358	1.008	360.95
Bi	Fe	0.359	0.359	0.362	1.008	373.62	3.51
Pb		0.359	0.359	0.361	1.006	372.29	3.14
Au		0.358	0.358	0.359	1.003	367.85	1.91
Cu		0.356	0.356	0.357	1.003	361.34	0.11
Bi	Ni	0.358	0.358	0.365	1.020	374.81	3.84
Pb		0.358	0.358	0.365	1.020	373.67	3.52
Au		0.357	0.357	0.362	1.014	368.65	2.13
Cu		0.355	0.355	0.359	1.011	362.28	0.37

掺杂元素		磁矩μ_B	体积×10³/nm³	饱和磁化强度/（kA·m^-1）
无		50.11	360.95	1 287.49
Bi	Fe	46.85	373.62	1 162.91
Pb		46.92	372.29	1 168.90
Au		47.96	367.85	1 209.11
Cu		47.60	361.34	1 221.59
Bi	Ni	48.86	374.81	1 209.00
Pb		48.96	373.67	1 215.08
Au		49.91	368.65	1 255.57
Cu		49.61	362.28	1 270.01

Ordering Transition of L1₀-FeNi Promoted by Doping Bi/Pb/Au/Cu with First Principles

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