Energy of Interatomic Bonds in Austenitic Steels

Abstract:

Article Preview

Using the full-potential-full-electron-linearized-augmented-plane-wave (FLAPW) method, we carried out ab initio calculations of the electronic structure for austenitic steels of different compositions. The total set allows to find a system of equations for obtaining the value and sign of the interatomic bond energy between Fe-Fe, Fe-Mn, Fe-Cr, Fe-Ni; Ni-Ni; Cr-Cr, Mn-Mn and Mn-Cr. It is obtained that both Cr-Cr and Cr-Fe bonds are attractive, however the Cr-Cr bonds are stronger. The interaction between interstitial carbon (nitrogen) and metallic atoms is calculated. The interstitial atoms change the metal-metal interaction between the nearest neighbors.

Info:

Periodical:

Materials Science Forum (Volumes 638-642)

Main Theme:

Edited by:

T. Chandra, N. Wanderka, W. Reimers , M. Ionescu

Pages:

3015-3020

Citation:

B.D. Shanina and V. G. Gavriljuk, "Energy of Interatomic Bonds in Austenitic Steels", Materials Science Forum, Vols. 638-642, pp. 3015-3020, 2010

Online since:

January 2010

Export:

Price:

$41.00

[1] V.G. Gavriljuk, B.D. Shanina, H. Berns: Acta Materialia. Vol. 56 (2008) p.4961.

[2] B.D. Shanina, V.G. Gavriljuk, H. Berns: Steel Research Int. Vol. 78, (2007) p.720.

[3] B. Shanina, V. Gavriljuk, H. Berns, F. Schmalt. Steel Research. Vol. 73 (2002) p.105.

[4] P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka and J. Luitz: WIE�2k, An Augmented Plane Wave+Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), 2001. ISBN 3-9501031-1-2.

[5] P. Hohenberg, W. Kohn: Phys. Rev., vol. B136, (1964) p.864.

[6] W. Kohn, L.J. Sham: Phys. Rev., vol. A140, (1965) p.1133.

[7] J.P. Perdew and Y. Wang: Phys. Rev. vol. B45, (1992) 13244.

[8] J. P. Perdew, S. Burke, and M. Ernzernhoff: Phys. Rev. Let. vol. 77 (1996) 3865.

[9] B.D. Shanina, V.G. Gavriljuk, In: Proceedings of the International Conference on High �itrogen Steels, edited by N. Akdut, B.C. De Cooman, J, Foct, STEEL GRIPS 2 (2004) Suppl. High Nitrogen Steels 2004, p.45.