Skip to main content
SpringerLink
Log in

First-principles study on electronic structure, magnetic and dielectric properties of Cr-doped Fe3C

  • Materials, Metallurgy, Chemical and Environmental Engineering
  • Published:
Journal of Central South University Aims and scope Submit manuscript

Abstract

The first-principles calculations were performed to investigate the electronic structure, magnetic and dielectric properties of Cr-doped Fe3C, in comparison to those of pure Fe3C and Cr3C. The obtained results show that the thermodynamic stability of Cr-doped Fe3C becomes weaker in terms of the larger formation enthalpy, on the contrary, the metallicity and covalency are found to strengthen to some extent. The magnetic moments of Fe3C, Fe11CrC4(g), and Fe11CrC4(s) are respectively 21.36 μB/cell, 16.92 μB/cell, and 17.62 μB/cell, and in Fe11CrC4(g) and Fe11CrC4(s), the Fe of Wyckoff positions of 8d and 4c is substituted by Cr. The local magnetic moment of Cr at 8d site is larger than that at 4c site in the doped structure, which is opposite to that of Fe. In low frequency band, the permittivity follows the ranking of Fe11CrC4(s)>Cr3C>Fe11CrC4(g)>Fe3C. Once exceeding a certain frequency, the sequence will be broken. Besides the electron transition, the polarization of atoms also makes a contribution to the dielectric properties.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. ZHOU L, LIU G, MA X L, LU K. Strain-induced refinement in a steel with spheroidal cementite subjected to surface mechanical attrition treatment [J]. Acta Mater, 2008, 56(1): 78–87.

    Article  Google Scholar 

  2. KIM B, CELADA C, SOURMAIL T. The effect of silicon on the nanoprecipitation of cementite [J]. Acta Mater, 2013, 61(18): 6983–6992.

    Article  Google Scholar 

  3. CHAO J, SRINIVASAN S G. Unexpected strain-stiffening in crystalline solids [J]. Nature, 2013, 496: 339–342.

    Article  Google Scholar 

  4. HALLSTEDT B, DJURVOIC D, APPEN J, DICK A. Thermodynamic properties of cementite (Fe3C) [J]. Calphad, 2010, 34: 129–133.

    Article  Google Scholar 

  5. LV Z Q, ZHANG F C, SUN S H, WANG Z H, JIANG P, ZHANG W H, FU W T. First-principles study on the mechanical, electronic and magnetic properties of Fe3C [J]. Comput Mater Sci, 2008, 44(2): 690–694.

    Article  Google Scholar 

  6. LV Z Q, FU W T, SUN S H, BAI X H, GAO Y, WANG Z H, JIANG P. First-principles study on the electronic structure, magnetic properties and phase stability of alloyed cementite with Cr or Mn [J]. J Magn Magn Mater, 2011, 323(7): 915–919.

    Article  Google Scholar 

  7. GAO Yang, WANG Bo, GUO Ming-wei, LV Zhi-qing, SUN Shu-hua, ZHANG Rong-hua, FU Wan-tang. First-principles study on surface structural, magnetic and electronic properties of alloyed cementite with Co or Ni [J]. Comput Mater Sci, 2014, 85: 154–158.

    Article  Google Scholar 

  8. NIKOLUSSI M, SHANG S L, GRESSMANN T, LEINEWEBER A, MITTEMEIJER E J, WANG Y, LIU Z K. Extreme elastic anisotropy of cementite, Fe3C: First-principles calculations and experimental evidence [J]. Scripta Mater, 2008, 59(8): 814–817.

    Article  Google Scholar 

  9. GARVIK N, CARREZ P, CORDIER P. First-principles study of the ideal strength of Fe3C cementite [J]. Mater Sci Eng A, 2013, 572: 25–29.

    Article  Google Scholar 

  10. GAO Yang, LV Zhi-qing, SUN Shu-hua, QU Ming-gui, SHI Zhong-ping, ZHANG Rong-hua, FU Wan-tang. First principles study on surface structure and stability of alloyed cementite doped with Cr [J]. Mater Lett, 2013, 100: 170–172.

    Article  Google Scholar 

  11. ZHOU C T, XIAO B, FENG J, XING J D, XIE X J, CHEN Y H, ZHOU R. First principles study on the elastic properties and electronic structures of (Fe, Cr)3C [J]. Comput Mater Sci, 2009, 45(4): 986–992.

    Article  Google Scholar 

  12. IGNATENKO M, TANAKA M. Effective permittivity and permeability of coated metal powders at microwave frequency [J]. Phys B, 2010, 405(1): 352–358.

    Article  Google Scholar 

  13. HAO Jiu-jiu, CHEN Jin, HAN Pei-de, LI Kai, SUN Hong-fei. Solid phase decarburization kinetics of high-carbon ferrochrome powders in the microwave field [J]. J Iron Steel Res Int, 2014, 85(3): 461–465.

    Article  Google Scholar 

  14. CHEN Zhi-liang, CHEN Jin, HAN Pei-de, HAO Jiu-jiu, LIN Wan-ming. First-principles calculation of electronic structure and microwave dielectric properties of Fe-doped o-Cr7C3 [J]. Comput Mater Sci, 2014, 83: 298–302.

    Article  Google Scholar 

  15. LI Wei, CHEN Jin, GUO Li-na, HAO Jiu-jiu, HAN Pei-de, LIU Jin-ying. Electromagnetic properties of high-carbon ferrochrome powders decarburized in solid phase by microwave heating [J]. Mater Sci Eng B, 2014, 189: 58–63.

    Article  Google Scholar 

  16. FROIDEVAL A, IGLESICS R, SAMARAS M, SCHUPPLER S, NAGEL P, GROLIMUND D. Magnetic and structural properties of FeCr alloys [J]. Phys Rev Lett, 2007, 99: 237201.

    Article  Google Scholar 

  17. WU Z G, COHEN R E. More accurate generalized gradient approximation for solids [J]. Phys Rev B, 2006, 73: 235116.

    Article  MathSciNet  Google Scholar 

  18. PERDEW J P, BURKE K, WANG Y. Generalized gradient approximation for the exchange-correlation hole of a many-electron system [J]. Phys Rev B, 1996, 54: 16533–16539.

    Article  Google Scholar 

  19. CORSO A D. Density-functional perturbation theory with ultrasoft pseudopotentials [J]. Phys Rev B, 2001, 64: 235118.

    Article  Google Scholar 

  20. TYUTEREV V G, VAST N. Murnaghan’s equation of state for the electronic ground state energy [J]. Comput Mater Sci, 2006, 38(2): 350–353.

    Article  Google Scholar 

  21. JIANG C, SRINIVASAN S G, CARO A, MALOY S A. Structural, elastic, and electronic properties of Fe3C from first principles [J]. J Appl Phys, 2008, 103: 043502.

    Article  Google Scholar 

  22. LIYANAGE L S, KIM S G, HOUZE J, TSCHOPP M A, BASKES M I. Structural, elastic, and thermal properties of cementite (Fe3C) calculated using a modified embedded atom method [J]. Phys Rev B, 2014, 89: 094102.

    Article  Google Scholar 

  23. SHEIN I R, MEDVEDEVA N I, IVANOVSKII A L. Electronic and structural properties of cementite-type M3X (M=Fe, Co, Ni; X=C or B) by first principles calculations [J]. Phys B, 2006, 371(1): 126–132.

    Article  Google Scholar 

  24. WUN C, CARTER E A. Structure and stability of Fe3C-cementite surfaces from first principles [J]. Surf Sci, 2003, 530(1/2): 87–100.

    Google Scholar 

  25. LI Ye-fei, GAO Yi-min, XIAO Bing, MIN Ting, YANG Ying, MA Sheng-qiang, YI Da-wei. The electronic, mechanical properties and theoretical hardness of chromium carbides by first-principles calculations [J]. J Alloys Compd, 2011, 509(17): 5242–5249.

    Article  Google Scholar 

  26. ZHANG Yong-fan, LI Jun-qian, ZHOU Li-xin, XIANG Sheng-chang. A theoretical study on the chemical bonding of 3d-transition-metal carbides [J]. Solid State Commun, 2002, 121(8): 411–416.

    Article  Google Scholar 

  27. MUSIC D, KREISSIG U, MERTENS R, SCHNEIDER J M. Electronic structure and mechanical properties of Cr7C3 [J]. Phys Lett A, 2004, 326(5/6): 473–476.

    Article  Google Scholar 

  28. SAHA S, SINHA T P. Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO3 [J]. Phys Rev B, 2000, 62: 8828–8834.

    Article  Google Scholar 

  29. HUANG Yu-hong, ZHANG Zong-quan, MA Fei, CHU P K, DONG Cui-ping, WEI Xiu-mei. First-principles calculation of the band structure, electronic states, and optical properties of Cr-doped ZnS double-wall nanotubes [J]. Comput Mater Sci, 2015, 101: 1–7.

    Article  Google Scholar 

  30. AKYURTLU A, KUSSOW A G. Relationship between the Kramers-Kronig relations and negative index of refraction [J]. Phys Rev A, 2010, 82: 055802.

    Article  Google Scholar 

  31. LI Wei, CHEN Jin, HAO Jiu-jiu, GUO Li-na, HAN Pei-de, CHEN Zhi-liang. Effect of Fe doping on electronic structure, chemical bonds and dielectric properties of o-Mn7C3 [J]. Phys Lett A, 2015, 379(18/19): 1219–1223.

    Article  Google Scholar 

  32. BEHESHTIAN J, SADEGHI A, AMAL M N, MICHEL K H, PEETERS F M. Induced polarization and electronic properties of carbon-doped boron nitride nanoribbons [J]. Phys Rev B, 2012, 86: 195433.

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, China

    Jian-ping Yang  (杨建平), Jin Chen  (陈津), Wei Li  (李伟), Pei-de Han  (韩培德) & Li-na Guo  (郭丽娜)

Authors
  1. Jian-ping Yang  (杨建平)
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Jin Chen  (陈津)
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Wei Li  (李伟)
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Pei-de Han  (韩培德)
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Li-na Guo  (郭丽娜)
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Jin Chen  (陈津).

Additional information

Foundation item: Project(51174252) supported by the Joint Funds of the National Natural Science Foundation of China

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Yang, Jp., Chen, J., Li, W. et al. First-principles study on electronic structure, magnetic and dielectric properties of Cr-doped Fe3C. J. Cent. South Univ. 23, 2173–2181 (2016). https://doi.org/10.1007/s11771-016-3274-y

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11771-016-3274-y

Key words

Search

Navigation