Affiliation:
1. NAS of Ukraine
2. National Academy of Sciences of Ukraine
Abstract
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.
Publisher
Trans Tech Publications, Ltd.
Subject
Mechanical Engineering,Mechanics of Materials,Condensed Matter Physics,General Materials Science
Reference9 articles.
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.
Cited by
7 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献