Mechanical and phonon properties of the superhard LuB2, LuB4, and LuB12 compounds

被引：48

作者：

Deligoz, E. ^{[1
]}

Ozisik, H. ^{[1
]}

Colakoglu, K. ^{[2
]}

Surucu, G. ^{[2
]}

Ciftci, Y. O. ^{[2
]}

机构：

[1] Aksaray Univ, Dept Phys, TR-68100 Aksaray, Turkey

[2] Gazi Univ, Dept Phys, TR-06500 Ankara, Turkey

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2011年 / 509卷 / 05期

关键词：

Mechanical properties; Lattice dynamical properties; Diborides; TOTAL-ENERGY CALCULATIONS; THERMODYNAMICAL PROPERTIES; WAVE; SUPERCONDUCTIVITY;

D O I：

10.1016/j.jallcom.2010.10.015

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have studied structural, elastic, and lattice dynamical properties of the LuB2, LuB4, and LuB12 compounds by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient approximation. We have considered three different crystal structures of LuBx: LuB2 (P6/mmm), LuB4 (P4/mbm), and LuB12 (Fm-3m). The most stable structure is found to be tetragonal (P4/mbm) structure. The comparative results on the basic physical parameters such as lattice constants, bulk modulus, bond distances, elastic constants, shear modulus, Young's modulus, and Poison's ratio are reported. Also, we have predicted that LuB4 and LuB12 compounds are potential superhard materials. Furthermore, the phonon dispersion curves and corresponding phonon density of states (DOS) are computed for considered phases. Our structural and some other results are in agreement with the available experimental and other theoretical data. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：1711 / 1715

页数：5

共 48 条

[1] First-principles calculations of MnB2, TcB2, and ReB2 within the ReB2-type structure [J].