Structural and mechanical stability of rare-earth diborides

doi:10.1088/1674-1056/22/4/046202

Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (4): 46202-046202.doi: 10.1088/1674-1056/22/4/046202

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Structural and mechanical stability of rare-earth diborides

Haci Ozisik^a, Engin Deligoz^b, Kemal Colakoglu^c, Gokhan Surucu^c

a Department of Computer and Instructional Technologies Teaching, Aksaray University, 68100, Aksaray, Turkey;
b Department of Physics, Aksaray University, 68100, Aksaray, Turkey;
c Department of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey

收稿日期:2012-08-11 修回日期:2012-09-13 出版日期:2013-03-01 发布日期:2013-03-01

Structural and mechanical stability of rare-earth diborides

Haci Ozisik^a, Engin Deligoz^b, Kemal Colakoglu^c, Gokhan Surucu^c

a Department of Computer and Instructional Technologies Teaching, Aksaray University, 68100, Aksaray, Turkey;
b Department of Physics, Aksaray University, 68100, Aksaray, Turkey;
c Department of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey

Received:2012-08-11 Revised:2012-09-13 Online:2013-03-01 Published:2013-03-01
Contact: Engin Deligoz E-mail:edeligoz@yahoo.com

摘要/Abstract

摘要： 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 the "Chen's method," the predicted Vickers hardness shows that they are hard materials in AlB₂- and OsB₂-type structures.

关键词: ab initio calculations, elastic properties, hardness, rare-earth diborides

Abstract: 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 the "Chen's method," the predicted Vickers hardness shows that they are hard materials in AlB₂- and OsB₂-type structures.

Key words: ab initio calculations, elastic properties, hardness, rare-earth diborides

中图分类号: (Elastic moduli)

62.20.de

71.15.Nc (Total energy and cohesive energy calculations)

Haci Ozisik, Engin Deligoz, Kemal Colakoglu, Gokhan Surucu. Structural and mechanical stability of rare-earth diborides[J]. Chin. Phys. B, 2013, 22(4): 46202-046202.

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Structural and mechanical stability of rare-earth diborides

Structural and mechanical stability of rare-earth diborides

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