Theoretical study of atomic structure of solid solution Al$_{1-x}$Sc$_{x}$N
Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika, Tome 11 (2018) no. 6, pp. 665-669.

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The features of atomic structure of Al$_{1-x}$Sc$_{x}$N in the whole Sc concentration were studied using ab initio DFT approach. The possible segregation of AlN and ScN phases in a solid solution was investigated and results were compared with available reference data. Close agreement between theoretical models and experimental structures of phases investigated has been pointed out.
Keywords: ab initio DFT approach.
Mots-clés : solid solution, phase transformation
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Svetlana A. Bondarenko; Boris P. Sorokin; Pavel B. Sorokin. Theoretical study of atomic structure of solid solution Al$_{1-x}$Sc$_{x}$N. Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika, Tome 11 (2018) no. 6, pp. 665-669. http://geodesic.mathdoc.fr/item/JSFU_2018_11_6_a0/

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