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Crystals 2018, 8(12), 451; https://doi.org/10.3390/cryst8120451

Mechanical Properties, Electronic Structures, and Debye Temperature of NixBy Compounds Obtained by the First Principles Calculations

1
State Key Laboratory of Tribology, Department of Mechanical Engineering, Tsinghua University, 1 Qing Hua Yuan, Haidian District, Beijing 100084, China
2
School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China
3
School of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China
*
Author to whom correspondence should be addressed.
Received: 23 October 2018 / Revised: 26 November 2018 / Accepted: 27 November 2018 / Published: 30 November 2018
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Abstract

Mechanical properties, electronic properties, and Debye temperatures of NixBy (Ni3B, Ni2B, Ni4B3 and NiB) compounds were obtained by the first principles calculations based on the density functional theory (DFT). The results showed that the formation enthalpy of the NixBy compounds were stable with negative formation enthalpy. NiB had the largest B, G, and E, and the smallest υ; it also had the highest hardness (10.8 GPa) and Debye temperature (681.8 K). Ni4B3 had the strongest anisotropy. It was found that the valence bonds of the NixBy compounds studied were composed of both metal bond and covalent bond, and the mechanical properties and Debye temperature of the NixBy compounds increased with the increase of the B atomic ratio. View Full-Text
Keywords: NixBy compounds; first-principles; mechanical properties; electronic structures; Debye temperature NixBy compounds; first-principles; mechanical properties; electronic structures; Debye temperature
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Wang, K.; Du, D.; Chang, B.; Hong, Y.; Ju, J.; Sun, S.; Fu, H. Mechanical Properties, Electronic Structures, and Debye Temperature of NixBy Compounds Obtained by the First Principles Calculations. Crystals 2018, 8, 451.

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