Tailoring magnetic behavior of CoFeMnNiX (X = Al, Cr, Ga, and Sn) high entropy alloys by metal doping

doi:10.1016/j.actamat.2017.03.013

Title: Tailoring magnetic behavior of CoFeMnNiX (X = Al, Cr, Ga, and Sn) high entropy alloys by metal doping

Abstract

Magnetic materials with excellent performances are desired for functional applications. Based on the high-entropy effect, a system of CoFeMnNiX (X = Al, Cr, Ga, and Sn) magnetic alloys are designed and investigated. The dramatic change in phase structures from face-centered-cubic (FCC) to ordered body-centered-cubic (BCC) phases, caused by adding Al, Ga, and Sn in CoFeMnNiX alloys, originates from the potent short-range chemical order in the liquid state predicted by ab initio molecular dynamics (AIMD) simulations. This phase transition leads to the significant enhancement of the saturation magnetization (M _s), e.g., the CoFeMnNiAl alloy has M _s of 147.86 Am ²/kg. In conclusion, first-principles density functional theory (DFT) calculations on the electronic and magnetic structures reveal that the anti-ferromagnetism of Mn atoms in CoFeMnNi is suppressed especially in the CoFeMnNiAl HEA because Al changes the Fermi level and itinerant electron-spin coupling that lead to ferromagnetism.

Authors:

Zuo, Tingting ^[1]; Gao, Michael C. ^[2]; Ouyang, Lizhi ^[3]; Yang, Xiao ^[4]; Cheng, Yongqiang ^[5]; Feng, Rui ^[6]; Chen, Shuying ^[6]; Liaw, Peter K. ^[6]; Hawk, Jeffrey A. ^[7]; Zhang, Yong ^[8]

Univ. of Science and Technology, Beijing (China). State Key Lab. for Advanced Metals and Materials; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
National Energy Technology Lab. (NETL), Albany, OR (United States); AECOM, Albany, OR (United States)
Tennessee State Univ., Nashville, TN (United States). Dept. of Physics and Mathematics
Univ. of Science and Technology, Beijing (China). State Key Lab. for Advanced Metals and Materials; Univ. of Science and Technology, Beijing (China). State Key Lab. of Advanced Metallurgy
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
National Energy Technology Lab. (NETL), Albany, OR (United States)
Univ. of Science and Technology, Beijing (China). State Key Lab. for Advanced Metals and Materials

Publication Date:: 2017-03-07

Research Org.:: National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research

Sponsoring Org.:: USDOE Office of Fossil Energy (FE)

OSTI Identifier:: 1393391

Alternate Identifier(s):: OSTI ID: 1398625

Grant/Contract Number:: FE0004000; FE0008855; FE0011194; FE0024054; FE0011549; FE-0008855; FE-0011194; FE-0024054; FE-0011549

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Acta Materialia

Additional Journal Information:: Journal Volume: 130; Journal Issue: C; Journal ID: ISSN 1359-6454

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; High entropy alloy; Phase formation; Magnetic behavior; AIMD simulation; DFT calculation

Citation Formats


                    Zuo, Tingting, Gao, Michael C., Ouyang, Lizhi, Yang, Xiao, Cheng, Yongqiang, Feng, Rui, Chen, Shuying, Liaw, Peter K., Hawk, Jeffrey A., and Zhang, Yong. Tailoring magnetic behavior of CoFeMnNiX (X = Al, Cr, Ga, and Sn) high entropy alloys by metal doping.  United States: N. p., 2017. 
        Web.  doi:10.1016/j.actamat.2017.03.013.

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                    Zuo, Tingting, Gao, Michael C., Ouyang, Lizhi, Yang, Xiao, Cheng, Yongqiang, Feng, Rui, Chen, Shuying, Liaw, Peter K., Hawk, Jeffrey A., & Zhang, Yong. Tailoring magnetic behavior of CoFeMnNiX (X = Al, Cr, Ga, and Sn) high entropy alloys by metal doping.  United States.  doi:10.1016/j.actamat.2017.03.013.

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                    Zuo, Tingting, Gao, Michael C., Ouyang, Lizhi, Yang, Xiao, Cheng, Yongqiang, Feng, Rui, Chen, Shuying, Liaw, Peter K., Hawk, Jeffrey A., and Zhang, Yong. Tue .  
        "Tailoring magnetic behavior of CoFeMnNiX (X = Al, Cr, Ga, and Sn) high entropy alloys by metal doping".  United States.  doi:10.1016/j.actamat.2017.03.013.  https://www.osti.gov/servlets/purl/1393391.

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@article{osti_1393391,

  title        = {Tailoring magnetic behavior of CoFeMnNiX (X = Al, Cr, Ga, and Sn) high entropy alloys by metal doping},

  author       = {Zuo, Tingting and Gao, Michael C. and Ouyang, Lizhi and Yang, Xiao and Cheng, Yongqiang and Feng, Rui and Chen, Shuying and Liaw, Peter K. and Hawk, Jeffrey A. and Zhang, Yong},

  abstractNote = {Magnetic materials with excellent performances are desired for functional applications. Based on the high-entropy effect, a system of CoFeMnNiX (X = Al, Cr, Ga, and Sn) magnetic alloys are designed and investigated. The dramatic change in phase structures from face-centered-cubic (FCC) to ordered body-centered-cubic (BCC) phases, caused by adding Al, Ga, and Sn in CoFeMnNiX alloys, originates from the potent short-range chemical order in the liquid state predicted by ab initio molecular dynamics (AIMD) simulations. This phase transition leads to the significant enhancement of the saturation magnetization (Ms), e.g., the CoFeMnNiAl alloy has Ms of 147.86 Am2/kg. In conclusion, first-principles density functional theory (DFT) calculations on the electronic and magnetic structures reveal that the anti-ferromagnetism of Mn atoms in CoFeMnNi is suppressed especially in the CoFeMnNiAl HEA because Al changes the Fermi level and itinerant electron-spin coupling that lead to ferromagnetism.},

  doi          = {10.1016/j.actamat.2017.03.013},

  journal      = {Acta Materialia},

  issn         = {1359-6454},

  number       = C,

  volume       = 130,

  place        = {United States},

  year         = {2017},

  month        = {3}

}

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DOI: 10.1016/j.actamat.2017.03.013

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Works referencing / citing this record:

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Title: Tailoring magnetic behavior of CoFeMnNiX (X = Al, Cr, Ga, and Sn) high entropy alloys by metal doping

Abstract

Citation Formats

Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy journal, May 2019

Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy
journal, May 2019