DOI: 10.1070/MC1998v008n04ABEH000977
(Paper)
Mendeleev Commun., 1998, 8, 129-131
Quantum-chemical analysis of the chemical stability and cohesive properties of hexagonal TiB2, VB2, ZrB2 and NbB2
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Alexander L. Ivanovsky , Nadezhda I. Medvedeva and Yulia E. Medvedeva
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.