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Ab initio studies of structural, elastic and electronic properties of ZrxNb1−xC and ZrxNb1−xN alloys

✍ Scribed by A. Zaoui; S. Kacimi; A. Boukortt; B. Bouhafs

Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
418 KB
Volume
405
Category
Article
ISSN
0921-4526

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✦ Synopsis

We investigated the structural, elastic and electronic properties of 4d-transition-metal carbides (ZrC, NbC) and nitrides (ZrN, NbN) and their ternary alloys Zr x Nb 1Àx C and Zr x Nb 1Àx N in the range 0rxr1 by using the APW+lo method to solve Kohn-Sham equations. We have used the local density approximation for the exchange and correlation potential. The ground state properties, equilibrium lattice constants, bulk moduli, elastic constants, densities of electron states and band structures are determined and discussed for all compounds and their related ternary alloys. The results are compared to calculations performed for the similar systems and with experiments. A model structure of 16-atoms supercell is used.

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✍ M. Reffas; A. Bouhemadou; R. Khenata; T. Ouahrani; S. Bin-Omran 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 412 KB

Ab initio study of structural, elastic, electronic and optical properties of the cubic spinel oxide SnMg 2 O 4 has been reported using the pseudo-potential plane-wave method within the local density approximation and the gradient generalized approximation for the exchange and correlation potential.