Open AccessExploring configurations and properties of boron carbide by first principle
Author(s) -
Meiling Liu,
Chao Liu,
U. Pramod Kumar,
Ming-Wei Chen
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/ab6118
Subject(s) - boron carbide , phonon , vibration , materials science , carbide , conductor , semiconductor , boron , energy (signal processing) , condensed matter physics , chain (unit) , thermodynamics , chemistry , physics , composite material , quantum mechanics , optoelectronics , organic chemistry
Based on the first principle, the formation energy, phonon vibration, physical property of three common B 4 C models were extensively study. Through the calculation of thermodynamic formation energy, it is confirmed po model has the most stable energy configuration. Combined the simulated x-ray and experimental data, it is found that the experimental boron carbide is actually composed of a variety of configurations, the majority of which is po model. Via the analysis of phonon vibration, the highest phonon frequencies of the different configurations were identified as the result of stretching vibrations from the triatomic chain. The research of electrical properties of three B 4 C models clarify B 4 C is a semiconductor but will transform to conductor at specific high pressure. The calculation of the mechanical property states that B 4 C is hard material while the hardness will gradually decrease with pressure increases. Both the relationship of their electrical properties and mechanical properties with pressure illustrate that the po model has the fastest structural change and ch model has the slowest change.