A. L. Ivanovskii, N. I. Medvedeva, J. E. Medvedeva, “Quantum-chemical analysis of the chemical stability and cohesive properties of hexagonal TiB2, VB2, ZrB2 and NbB2”, Mendeleev Commun., 1998, Volume 8, Issue 4,Pages 129

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Quantum-chemical analysis of the chemical stability and cohesive properties of hexagonal TiB₂, VB₂, ZrB₂ and NbB₂

A. L. Ivanovskii, N. I. Medvedeva, J. E. Medvedeva

Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russian Federation

Abstract: The cohesive properties and chemical stability of diborides MB₂ have been analysed using the results of full-potential LMTO calculations. A comparison of interatomic M–M, M–B and B–B interactions in MB₂ phases (M = Ti, V, Zr, Nb) shows that the changes in the cohesive properties are mainly controlled by the strength of the covalent M–B bonds.

Language: English

DOI: 10.1070/MC1998v008n04ABEH000977