First principles study on the elastic properties and electronic structures of (Fe, Cr)3C

C. T. Zhou; B. Xiao; J. Feng; J. D. Xing; X. J. Xie; Y. H. Chen; R. Zhou

doi:10.1016/j.commatsci.2009.01.002

First principles study on the elastic properties and electronic structures of (Fe, Cr)₃C

C. T. Zhou
, B. Xiao
, J. Feng
, J. D. Xing
, X. J. Xie
, Y. H. Chen
, R. Zhou

School of Electrical Engineering

Xi'an Jiaotong University
Key Lab of the Ministry of Education for Process Control and Efficiency Egineering

Research output: Contribution to journal › Article › peer-review

65 Scopus citations

Abstract

First principles calculations are performed to investigate the elastic properties and electronic structures of Cr doped Fe₃C carbides, the obtained results are compared with Cr₃C and Fe₃C. The calculated bulk modulus of Fe₁₁CrC₄ and Fe₁₀Cr₂C₄ is 260GPa and 270GPa, respectively, larger than Fe₃C. So the hardness of Fe₃C phase can be enhanced by doped with an appropriate amount of Cr, however, the calculated formation enthalpy and defect formation enthalpy of Fe₁₁CrC₄ and Fe₁₀Cr₂C₄ are positive. On the other hand, the electronic calculations reveal that the ground states of Fe₁₁CrC₄ and Fe₁₀Cr₂C₄ are ferromagnetic. The evaluated local magnetic moments of Fe at 4c sites are larger than that of 8d sites, which is analogous to Fe₃C. Milliken population results indicate that the stabilities of Fe₁₁CrC₄ and Fe₁₀Cr₂C₄ are reduced mainly due to the strong repulsive bonds among metal atoms.

Original language	English
Pages (from-to)	986-992
Number of pages	7
Journal	Computational Materials Science
Volume	45
Issue number	4
DOIs	https://doi.org/10.1016/j.commatsci.2009.01.002
State	Published - Jun 2009

Keywords

Ab initio calculations
Electronic structure of bulk materials
Magnetic
Mechanical properties

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10.1016/j.commatsci.2009.01.002

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@article{5c2c899c391b41c09f4bba47cd187518,

title = "First principles study on the elastic properties and electronic structures of (Fe, Cr)3C",

abstract = "First principles calculations are performed to investigate the elastic properties and electronic structures of Cr doped Fe3C carbides, the obtained results are compared with Cr3C and Fe3C. The calculated bulk modulus of Fe11CrC4 and Fe10Cr2C4 is 260GPa and 270GPa, respectively, larger than Fe3C. So the hardness of Fe3C phase can be enhanced by doped with an appropriate amount of Cr, however, the calculated formation enthalpy and defect formation enthalpy of Fe11CrC4 and Fe10Cr2C4 are positive. On the other hand, the electronic calculations reveal that the ground states of Fe11CrC4 and Fe10Cr2C4 are ferromagnetic. The evaluated local magnetic moments of Fe at 4c sites are larger than that of 8d sites, which is analogous to Fe3C. Milliken population results indicate that the stabilities of Fe11CrC4 and Fe10Cr2C4 are reduced mainly due to the strong repulsive bonds among metal atoms.",

keywords = "Ab initio calculations, Electronic structure of bulk materials, Magnetic, Mechanical properties",

author = "Zhou, \{C. T.\} and B. Xiao and J. Feng and Xing, \{J. D.\} and Xie, \{X. J.\} and Chen, \{Y. H.\} and R. Zhou",

year = "2009",

month = jun,

doi = "10.1016/j.commatsci.2009.01.002",

language = "英语",

volume = "45",

pages = "986--992",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

number = "4",

}

TY - JOUR

T1 - First principles study on the elastic properties and electronic structures of (Fe, Cr)3C

AU - Zhou, C. T.

AU - Xiao, B.

AU - Feng, J.

AU - Xing, J. D.

AU - Xie, X. J.

AU - Chen, Y. H.

AU - Zhou, R.

PY - 2009/6

Y1 - 2009/6

N2 - First principles calculations are performed to investigate the elastic properties and electronic structures of Cr doped Fe3C carbides, the obtained results are compared with Cr3C and Fe3C. The calculated bulk modulus of Fe11CrC4 and Fe10Cr2C4 is 260GPa and 270GPa, respectively, larger than Fe3C. So the hardness of Fe3C phase can be enhanced by doped with an appropriate amount of Cr, however, the calculated formation enthalpy and defect formation enthalpy of Fe11CrC4 and Fe10Cr2C4 are positive. On the other hand, the electronic calculations reveal that the ground states of Fe11CrC4 and Fe10Cr2C4 are ferromagnetic. The evaluated local magnetic moments of Fe at 4c sites are larger than that of 8d sites, which is analogous to Fe3C. Milliken population results indicate that the stabilities of Fe11CrC4 and Fe10Cr2C4 are reduced mainly due to the strong repulsive bonds among metal atoms.

AB - First principles calculations are performed to investigate the elastic properties and electronic structures of Cr doped Fe3C carbides, the obtained results are compared with Cr3C and Fe3C. The calculated bulk modulus of Fe11CrC4 and Fe10Cr2C4 is 260GPa and 270GPa, respectively, larger than Fe3C. So the hardness of Fe3C phase can be enhanced by doped with an appropriate amount of Cr, however, the calculated formation enthalpy and defect formation enthalpy of Fe11CrC4 and Fe10Cr2C4 are positive. On the other hand, the electronic calculations reveal that the ground states of Fe11CrC4 and Fe10Cr2C4 are ferromagnetic. The evaluated local magnetic moments of Fe at 4c sites are larger than that of 8d sites, which is analogous to Fe3C. Milliken population results indicate that the stabilities of Fe11CrC4 and Fe10Cr2C4 are reduced mainly due to the strong repulsive bonds among metal atoms.

KW - Ab initio calculations

KW - Electronic structure of bulk materials

KW - Magnetic

KW - Mechanical properties

UR - https://www.scopus.com/pages/publications/67349220999

U2 - 10.1016/j.commatsci.2009.01.002

DO - 10.1016/j.commatsci.2009.01.002

M3 - 文章

AN - SCOPUS:67349220999

SN - 0927-0256

VL - 45

SP - 986

EP - 992

JO - Computational Materials Science

JF - Computational Materials Science

IS - 4

ER -

First principles study on the elastic properties and electronic structures of (Fe, Cr)₃C

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