| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1505073 | Solid State Sciences | 2012 | 7 Pages |
Abstract
The structural, lattice dynamical, and some thermodynamical properties of TcB2 in hexagonal AlB2-type structure (Hex-I) (space group P6/mmm), hexagonal ReB2-type structure (Hex-II) (space group P63/mmc) are investigated using first-principles calculations. The phonon dispersion curves are derived from the direct method. The present results show that this compound is dynamically stable for considered structures. The temperature-dependent behavior of thermodynamical properties such as internal energy, free energy, entropy, and heat capacity are also presented and trends are discussed.
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Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
E. Deligoz, K. Colakoglu, H.B. Ozisik, Y.O. Ciftci,