Geodesic
Elaboration of atomic model for ab initio calculation of the ferrite/cementite interface
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 6 (2014) no. 2, pp. 49-55 Cet article a éte moissonné depuis la source Math-Net.Ru

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The work describes constructing a supercell for ab initio modelling of ferrite/cementite interface in pearlite microsctructure of iron–carbon alloys. Bagaryatskii type orientation relationship between the two phases was accepted, with habit plane $(101)_c \parallel(112)_\alpha$. Optimization of ab initio modelling parameters was also performed using WIEN2k package.
Keywords: ferrite, Bagaryatskii relationship, ab initio modelling, supercell.
Mots-clés : cementite, interface 
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     title = {Elaboration of atomic model for ab initio calculation of the ferrite/cementite interface},
     journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
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A. V. Verkhovykh; K. Yu. Okishev; A. A. Mirzoev; D. A. Mirzaev. Elaboration of atomic model for ab initio calculation of the ferrite/cementite interface. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 6 (2014) no. 2, pp. 49-55. http://geodesic.mathdoc.fr/item/VYURM_2014_6_2_a7/

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