Mechanical and electronic properties of diamondlike BC5 |
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| Authors: | Qing ZHANG Shi-ming WANG Yong-cheng LIANG |
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| Institution: | (1) Department of Physics, Aksaray University, 68100 Aksaray, Turkey;(2) Department of Physics, Gazi University, Teknikokullar, 06500 Ankara, Turkey |
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| Abstract: | The structural properties, mechanical behavior, and electronic structure of the newly developed diamondlike BC5 (d-BC5) was investigated using density functional theory (DFT) calculations. The results indicate that d-BC5 has great bulk modulus of 393 GPa, large shear modulus of 398 GPa, and high hardness of 62 Pa, and thus support the fact
that d-BC5 is an ultra-incompressible and superhard material. Remarkably, the superhard d-BC5 exhibits metallic features. Furthermore, the trend that the mechanical behavior falls with the increase of boron content
was revealed. The combination of huge stiffness, high hardness, and good metallicity makes series of diamondlike BC
x
(d-BC
x
) valid for wider applications in comparison with pure diamond. |
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| Keywords: | |
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