Ab Initio Computations of Electronic, Mechanical, and Thermal Properties of ZrB2 and HfB2

A comprehensive ab initio analysis of the ultra high temperature ceramics ZrB2 and HfB2 is presented. Density functional theory (DFT) computations were performed for the electronic, mechanical, thermal, and point defect properties of these materials. Lattice constants and elastic constants were dete...

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Bibliographic Details
Published in:Journal of the American Ceramic Society 2011-10, Vol.94 (10), p.3494-3499
Main Authors: Lawson, John W., Bauschlicher Jr, Charles W., Daw, Murray S.
Format: Article
Language:English
Subjects:
Ceramics
Computation
Density of states
Dispersions
Electric properties
Electronics
Lattice vacancies
Materials science
Mechanical properties
Point defects
Position (location)
Temperature effects
Thermal properties
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Summary:A comprehensive ab initio analysis of the ultra high temperature ceramics ZrB2 and HfB2 is presented. Density functional theory (DFT) computations were performed for the electronic, mechanical, thermal, and point defect properties of these materials. Lattice constants and elastic constants were determined. Computations of the electronic density of states, band structure, electron localization function, etc. show the diverse bonding types that exist in these materials. They also suggest the connection between the electronic structure and the superior mechanical properties. Lattice dynamical effects were considered, including phonon dispersions, vibrational densities of states, and specific heat curves. Point defect (vacancies and antisites) structures and energetics are also presented.
ISSN:0002-7820
1551-2916
DOI:10.1111/j.1551-2916.2011.04649.x