Quantum-Chemical Analysis of the Chemical Stability and Cohesive Properties of Hexagonal TiB2, VB2, ZrB2 and NbB2
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.
A. L. Ivanovskii et al., "Quantum-Chemical Analysis of the Chemical Stability and Cohesive Properties of Hexagonal TiB2, VB2, ZrB2 and NbB2," Mendeleev Communications, vol. 8, no. 4, pp. 129-131, Elsevier, Jul 1998.
The definitive version is available at http://dx.doi.org/10.1070/MC1998v008n04ABEH000977
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