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- Title
Phase stability, Debye temperature and hardness of semiconducting manganese tetraboride MnB<sub>4</sub>: First-principles investigations.
- Authors
Zhong, Ming-Min; Huang, Cheng; Tian, Chun-Ling
- Abstract
First-principles investigations are employed to provide a fundamental understanding of the structural features, phase stability, mechanical properties, Debye temperature, and hardness of manganese tetraboride. Eight candidate structures of known transition-metal tetraborides are chosen to probe. The calculated lattice parameters, elastic properties, Poisson's ratio, and ratio are derived. It is observed that the monoclinic structure with symmetry (MnB4-MnB4) is the most stable in energy. The mechanical and thermodynamic stabilities of seven possible phases are confirmed by the calculated elastic constants and formation enthalpy. Moreover, the analysis on density of states demonstrates semiconducting behavior of MnB4-MnB4 and different metallic behaviors of other phases. The estimated hardness of MnB4-MnB4 is 38.3 GPa, which is in good agreement with experimental value. Furthermore, the relationship between hardness and Debye temperature is investigated and verifies that MnB4-MnB4 is a newly potential semiconducting ultrahard material with high melting point. It provides a new perspective of searching for semiconducting superhard materials to be applied in extreme conditions.
- Subjects
MANGANESE compounds; SEMICONDUCTORS; DEBYE temperatures; HARDENABILITY of metals; HARDNESS; TRANSITION metals; MECHANICAL properties of metals; ELASTIC properties of metals
- Publication
International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2017, Vol 31, Issue 20, p-1
- ISSN
0217-9792
- Publication type
Article
- DOI
10.1142/S0217979217501314