Elastic and Mechanical Properties of Rare Earth Boride LaB<sub>6</sub> Crystalline Material

ZHANG Feipeng; SHI Jiali; ZHANG Jingwen; BAO Lihong; QIN Guoqiang; ZHANG Guanglei; YANG Xinyu; ZHANG Jiuxing

doi:10.11858/gywlxb.20180668

Volume 33 Issue 2

Apr 2019

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Chinese Journal of High Pressure Physics > 2019 > 33(2): 022201.

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ZHANG Feipeng, SHI Jiali, ZHANG Jingwen, BAO Lihong, QIN Guoqiang, ZHANG Guanglei, YANG Xinyu, ZHANG Jiuxing. Elastic and Mechanical Properties of Rare Earth Boride LaB₆ Crystalline Material[J]. Chinese Journal of High Pressure Physics, 2019, 33(2): 022201. doi: 10.11858/gywlxb.20180668

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Elastic and Mechanical Properties of Rare Earth Boride LaB₆ Crystalline Material

doi: 10.11858/gywlxb.20180668

1.
Henan Provincial Engineering Laboratory of Building-Photovoltaics, Institute of Sciences, Henan University of Urban Construction, Pingdingshan 467036, China
2.
School of Materials Sciences and Engineering, Shijiazhuang Tiedao University, Shijiazhuang 050043, China
3.
Anhui Provincial Key Laboratory of Advanced Functional Materials and Devices, College of Materials Science and Engineering, Hefei University of Technology, Hefei 230009, China
4.
College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot 010022, China

Received Date: 19 Oct 2018
Rev Recd Date: 14 Nov 2018

Abstract

Abstract

The elastic constants parameters, bulk modulus, shear modulus and mechanical properties of the LaB₆ crystalline material have been systematically studied with density functional theory and the Birch-Murnaghan formation. The results show that the LaB₆ has larger C₁₁, indicating its larger elastic constant along this direction. The LaB₆ also has large bulk modulus, and the bulk modulus is isotropic, whereas the shear modulus is moderately anisotropic. The LaB₆ crystalline material has large Young’s modulus of 227.85 GPa, so it is hard for elastic deformation. The Poisson’s ratio is 0.26 and the B/G value is 1.44, these values indicate the moderate brittleness of this material. The hardness of LaB₆ is 11.56 GPa and the mean elastic velocity is 4.87 km/s. The LaB₆ has narrow band gap of 0.20 eV, showing that it is metallic type material. The electrons of LaB₆ have strong localization interaction, and there is covalent bond between La and B.
- LaB₆,
- elastic properties,
- mechanical properties,
- elastic constant

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Elastic and Mechanical Properties of Rare Earth Boride LaB₆ Crystalline Material

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Elastic and Mechanical Properties of Rare Earth Boride LaB₆ Crystalline Material