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HomeSolid State PhenomenaSolid State Phenomena Vol. 284Structure and Stability of Intermediate (Fe,...

Structure and Stability of Intermediate (Fe, Cr)₇C₃ Carbides

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Abstract:

The paper presents a systematic approach to calculate the structure and stability of intermediate (Cr, Fe)₇C₃ carbides in hexagonal and orthorhombic phases within the framework of density functional theory. It was shown, that the formation energy of the system changes non-monotonically with chromium concentration; the fact is consistent with thermodynamics. It was found, that some intermetallic carbides in the system are more stable than binary counterparts.

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Materials Engineering and Technologies for Production and Processing IV

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Periodical:

Solid State Phenomena (Volume 284)

Pages:

634-639

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.284.634

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Online since:

October 2018

Authors:

A.N. Sobolev*, A.A. Mirzoev, D.A. Mirzaev

Keywords:

Chromium Carbides, Density Functional Theory, Iron Carbides, Stability, Structure

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© 2018 Trans Tech Publications Ltd. All Rights Reserved

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[1] I.I. Tsypin, White Wear-Resistant Cast Irons: Structure and Properties, Metallurgiya Publ., Moscow, (1983).

[2] A.A. Zhukov, G.I. Sil'man, M.S. Frol'tsov, Wear-Resistant Castings of Complex Alloy White Cast Irons, Mashinostroenie Publ., Moscow, (1984).

[3] D.A. Mirzaev, N.M. Mirzaeva, A.N. Emelyushin, Ledeburite alloys for tools for machining of graphite, Metal Science and Heat Treatment, 30 (1988) 519-523.

DOI: 10.1007/bf00777442

[4] A.N. Emelyushin, D.A. Mirzaev, N.M. Mirzaeva, E.V. Petrochenko, K.Yu. Okishev, O.S. Molochkova, Cast Tools of Chromium Cast Irons. Structure and Properties. MGTU Publ., Magnitogorsk, (2016).

[5] G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B. 54 (1996) 11169-11186.

DOI: 10.1103/physrevb.54.11169

[6] D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B. 41 (1990) 7892-7895.

DOI: 10.1103/physrevb.41.7892

[7] J.P. Perdew, M. Ernzerhof, K. Burke, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996) 3865-3868.

DOI: 10.1103/physrevlett.77.3865

[8] J.P. Perdew, A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems, Phys. Rev. B. 23 (1981) 5048-5079.

DOI: 10.1103/physrevb.23.5048

[9] H. Monkhorst, J. Pack, Special points for Brillouin zone integrations, Phys. Rev. B. 13 (1976) 5188-5192.

DOI: 10.1103/physrevb.13.5188

[10] A. Tkatchenko, M. Scheffler, Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data, Phys. Rev. Lett. 102 (2009) 73005.

DOI: 10.1103/physrevlett.102.073005

[11] Information on http://materials.springer.com/isp/crystallographic/docs/sd_0313352.

[12] Information on http://materials.springer.com/isp/crystallographic/docs/sd_1011336.

[13] M.A. Konyaeva, N.I. Medvedeva, Electronic structure, magnetic properties, and stability of the binary and ternary carbides (Fe,Cr)3C and (Fe,Cr)7C3, Phys. Solid State. 51 (2009) 2084-(2089).

DOI: 10.1134/s1063783409100151

[14] Information on http://kth.diva-portal.org/smash/record.jsf?pid=diva2:642410&dswid=-3363.

[15] B. Xiao, J. Feng, C.T. Zhou, J.D. Xing, X.J. Xie, Y.H. Chen, First principles study on the electronic structures and stability of Cr7C3 type multi-component carbides, Chem. Phys. Lett. 459 (2008) 129-132.

DOI: 10.1016/j.cplett.2008.05.072

[16] M. Small, E. Ryba, Calculation and evaluation of the Gibbs energies of formation of Cr3C2, Cr7C3, and Cr23C6, Metall. Trans. A. 12 (1981) 1389-1396.

DOI: 10.1007/bf02643683

[17] C.M. Fang, M.A. van Huis, H.W. Zandbergen, Structural, electronic, and magnetic properties of iron carbide Fe7C3 phases from first-principles theory, Phys. Rev. B. 80 (2009) 224108.

[18] K.O.E. Henriksson, N. Sandberg, J. Wallenius, Carbides in stainless steels: Results from ab initio investigations, Appl. Phys. Lett. 93 (2008).

DOI: 10.1063/1.3026175

[19] P. Villars, L.D. Calvert., Pearson's handbook of crystallographic data for intermetallic phases, Am. Soc. Met. (1986) 3258.

[20] M. Hillert, C. Qiu, A thermodynamic assessment of the Fe-Cr-Ni-C system, Metall. Trans. A. 22 (1991) 2187-2198.

DOI: 10.1007/bf02664985

[21] C. Jiang, First-principles study of structural, elastic, and electronic properties of chromium carbides, Appl. Phys. Lett. 92 (2008) 2012-(2015).

DOI: 10.1063/1.2838345

[22] Y. Nakajima, E. Takahashi, N. Sata, Y. Nishihara, K. Hirose, K.I. Funakoshi, Y. Ohishi, Thermoelastic property and high-pressure stability of Fe7C3: Implication for iron-carbide in the Earth's core, Am. Mineral. 96 (2011) 1158-1165.

DOI: 10.2138/am.2011.3703