Structural and mechanical stability of rare-earth diborides

Date

2013-04-01

Author

Ozisik, Haci
Deligoz, Engin
Colakoglu, Kemal
Sürücü, Gökhan

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

31
views

0
downloads

Structural and mechanical properties of several rare-earth diborides were systematically investigated by first principles calculations. Specifically, we studied XB2, where X = Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Lu in the hexagonal AlB2, ReB2, and orthorhombic OsB2-type structures. The lattice parameters, bulk modulus, bond distances, second order elastic constants, and related polycrystalline elastic moduli (e. g., shear modulus, Young's modulus, Poisson's ratio, Debye temperature, sound velocities) were calculated. Our results indicate that these compounds are mechanically stable in the considered structures, and according to "Chen's method", the predicted Vickers hardness shows that they are hard materials in AlB2- and OsB2-type structures.

URI

https://hdl.handle.net/11511/88982

Journal

CHINESE PHYSICS B

DOI

https://doi.org/10.1088/1674-1056/22/4/046202

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Structural and electronic properties of 'benzorods' Erkoc, F (Elsevier BV, 2003-11-03) The structural and electronic properties of benzorods, carbon nanorods made of benzen molecules, have been investigated systematically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at AM1-RUF level. The benzorod represented by nC6 contains n benzonoid rings placed parallel to each other forms a stable structure.
Structural and electronic properties of rubreneperoxides Erkoç, Şakir (2002-02-14) The structural and electronic properties of rubrene and three rubreneperoxide isomers have been investigated by performing molecular mechanics and semi-empirical AMI molecular-orbital self-consistent field calculations. It has been found that isolated rubrene and rubreneperoxide isomers have non-planar structure, and are stable but endothermic.
Structural and electronic properties of GaP nanowires Mohammad, Rezek; Katırcıoğlu, Şenay (2015-09-01) Structural stability and electronic properties of bare and hydrogenated GaP nanowires in zinc-blende and wurtzite phases have been investigated using first-principles calculations based on density functional theory. It is determined that relaxation of the hydrogenated GaP nanowires is very small compared to that of their bare ones. The wurtzite structural hydrogenated GaP nanowires are found more stable than the zinc-blende structural ones by cohesive energy calculations. It is obtained that all the bare an...
Structural and electronic properties of ZnmCdn microclusters: density functional theory calculations Erkoç, Şakir (Elsevier BV, 2003-02-28) The structural and electronic properties of isolated neutral ZnmCdn clusters for m + n less than or equal to 3 have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometries, vibrational frequencies, electronic structures, and the possible dissociation channels of the clusters considered have been obtained.
Structural and electronic properties of the DPPC molecule Erkoç, Şakir; Korkmaz, Filiz (World Scientific Pub Co Pte Lt, 2006-07-01) The structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.

Citation Formats

H. Ozisik, E. Deligoz, K. Colakoglu, and G. Sürücü, “Structural and mechanical stability of rare-earth diborides,” CHINESE PHYSICS B, pp. 0–0, 2013, Accessed: 00, 2021. [Online]. Available: https://hdl.handle.net/11511/88982.