Predicting crystal structures and physical properties of novel superhard p-BN under pressure via first-principles investigation
Journal of Alloys and Compounds(2015)
Abstract
The first-principles calculations were carried out to investigate the electronic structure, elastic, hardness and thermodynamics properties of novel superhard p-BN under pressure. The calculated lattice parameters are in good agreement with previous theoretical results. The band structure, the density of states and the partial density of states are analyzed, which reveals the insulator character of p-BN. In addition, the elastic constants, polycrystalline modulus and Debye temperature under pressure are also successfully obtained. It is observed that the p-BN should be classified as brittle materials and possesses elastically anisotropic. The calculated Vicker's hardness of p-BN was 55.4 GPa, which indicates that it is a superhard material. According to the calculated polycrystalline modulus, a new modified Clarke-type equation is used to calculate the minimum thermal conductivity. This work provides a useful guide for designing novel borides materials having excellent mechanical performance. (C) 2015 Elsevier B.V. All rights reserved.
MoreTranslated text
Key words
Novel borides materials,First-principles,Electronic structure,Elastic constants,Vicker’s hardness,The minimum thermal conductivity
AI Read Science
Must-Reading Tree
Example
![](https://originalfileserver.aminer.cn/sys/aminer/pubs/mrt_preview.jpeg)
Generate MRT to find the research sequence of this paper
Chat Paper
Summary is being generated by the instructions you defined