Effects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation

The effects of the substitution of Fe by Co or Ni on both the structure and the magnetic properties of FeB amorphous alloy were investigated using first-principle molecular dynamics. The pair distribution function, Voronoi polyhedra, and density of states of Fe<sub>80−x</sub>TM<sub>...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Shuwei Lu, Lei Xu, Biaobing Cao, Haiming Duan, Jun Zhang, Qiang Li
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	amorphous alloys ab initio molecular dynamics magnetic properties Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
Acceso en línea:	https://doaj.org/article/22d089a68935428f822879fb2d04831c
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:22d089a68935428f822879fb2d04831c
record_format	dspace
spelling	oai:doaj.org-article:22d089a68935428f822879fb2d04831c2021-11-11T17:51:27ZEffects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation10.3390/ma142162831996-1944https://doaj.org/article/22d089a68935428f822879fb2d04831c2021-10-01T00:00:00Zhttps://www.mdpi.com/1996-1944/14/21/6283https://doaj.org/toc/1996-1944The effects of the substitution of Fe by Co or Ni on both the structure and the magnetic properties of FeB amorphous alloy were investigated using first-principle molecular dynamics. The pair distribution function, Voronoi polyhedra, and density of states of Fe<sub>80−x</sub>TM<sub>x</sub>B<sub>20</sub> (x = 0, 10, 20, 30, and 40 at.%, TM(Transition Metal): Co, Ni) amorphous alloys were calculated. The results show that with the increase in Co content, the saturation magnetization of Fe<sub>80−x</sub>Co<sub>x</sub>B<sub>20</sub> (x = 0, 10, 20, 30, and 40 at.%) amorphous alloys initially increases and then decreases upon reaching the maximum at x = 10 at.%, while for Fe<sub>80−x</sub>Ni<sub>x</sub>B<sub>20</sub> (x = 0, 10, 20, 30, and 40 at.%), the saturation magnetization decreases monotonously with the increase in Ni content. Accordingly, for the two kinds of amorphous alloys, the obtained simulation results on the variation trends of the saturation magnetization with the change in alloy composition are in good agreement with the experimental observation. Furthermore, the relative maximum magnetic moment was recorded for Fe<sub>70</sub>Co<sub>10</sub>B<sub>20</sub> amorphous alloy, due to the induced increased magnetic moments of the Fe atoms surrounding the Co atom in the case of low Co dopant, as well as the increase in the exchange splitting energy caused by the enhancement of local atomic symmetry.Shuwei LuLei XuBiaobing CaoHaiming DuanJun ZhangQiang LiMDPI AGarticleamorphous alloysab initio molecular dynamicsmagnetic propertiesTechnologyTElectrical engineering. Electronics. Nuclear engineeringTK1-9971Engineering (General). Civil engineering (General)TA1-2040MicroscopyQH201-278.5Descriptive and experimental mechanicsQC120-168.85ENMaterials, Vol 14, Iss 6283, p 6283 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	amorphous alloys ab initio molecular dynamics magnetic properties Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
spellingShingle	amorphous alloys ab initio molecular dynamics magnetic properties Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85 Shuwei Lu Lei Xu Biaobing Cao Haiming Duan Jun Zhang Qiang Li Effects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation
description	The effects of the substitution of Fe by Co or Ni on both the structure and the magnetic properties of FeB amorphous alloy were investigated using first-principle molecular dynamics. The pair distribution function, Voronoi polyhedra, and density of states of Fe<sub>80−x</sub>TM<sub>x</sub>B<sub>20</sub> (x = 0, 10, 20, 30, and 40 at.%, TM(Transition Metal): Co, Ni) amorphous alloys were calculated. The results show that with the increase in Co content, the saturation magnetization of Fe<sub>80−x</sub>Co<sub>x</sub>B<sub>20</sub> (x = 0, 10, 20, 30, and 40 at.%) amorphous alloys initially increases and then decreases upon reaching the maximum at x = 10 at.%, while for Fe<sub>80−x</sub>Ni<sub>x</sub>B<sub>20</sub> (x = 0, 10, 20, 30, and 40 at.%), the saturation magnetization decreases monotonously with the increase in Ni content. Accordingly, for the two kinds of amorphous alloys, the obtained simulation results on the variation trends of the saturation magnetization with the change in alloy composition are in good agreement with the experimental observation. Furthermore, the relative maximum magnetic moment was recorded for Fe<sub>70</sub>Co<sub>10</sub>B<sub>20</sub> amorphous alloy, due to the induced increased magnetic moments of the Fe atoms surrounding the Co atom in the case of low Co dopant, as well as the increase in the exchange splitting energy caused by the enhancement of local atomic symmetry.
format	article
author	Shuwei Lu Lei Xu Biaobing Cao Haiming Duan Jun Zhang Qiang Li
author_facet	Shuwei Lu Lei Xu Biaobing Cao Haiming Duan Jun Zhang Qiang Li
author_sort	Shuwei Lu
title	Effects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation
title_short	Effects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation
title_full	Effects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation
title_fullStr	Effects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation
title_full_unstemmed	Effects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation
title_sort	effects of the addition of co or ni atoms on structure and magnetism of feb amorphous alloy: ab initio molecular dynamics simulation
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/22d089a68935428f822879fb2d04831c
work_keys_str_mv	AT shuweilu effectsoftheadditionofcoorniatomsonstructureandmagnetismoffebamorphousalloyabinitiomoleculardynamicssimulation AT leixu effectsoftheadditionofcoorniatomsonstructureandmagnetismoffebamorphousalloyabinitiomoleculardynamicssimulation AT biaobingcao effectsoftheadditionofcoorniatomsonstructureandmagnetismoffebamorphousalloyabinitiomoleculardynamicssimulation AT haimingduan effectsoftheadditionofcoorniatomsonstructureandmagnetismoffebamorphousalloyabinitiomoleculardynamicssimulation AT junzhang effectsoftheadditionofcoorniatomsonstructureandmagnetismoffebamorphousalloyabinitiomoleculardynamicssimulation AT qiangli effectsoftheadditionofcoorniatomsonstructureandmagnetismoffebamorphousalloyabinitiomoleculardynamicssimulation
_version_	1718431990966910976

Effects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation

Ejemplares similares