3/14/2024 0 Comments Krishnaveni manikandan accident![]() Thermodynamic and mechanical properties of TiC from ab initio calculationĭang, D. Due to its band gap and super-hard properties, TBN may possess potential in super-hard, optical and electronic applications. Simulated X-ray diffraction patterns (XRD) and Raman spectra were also provided for future experimental characterizations. The valence bands are mainly composed of N 2p states, and the conduction bands are mainly contributed by B 2p states. Band structure states clearly that TBN is an indirect semiconductor with a band gap of 3.87 eV. The universal anisotropy index, which is only 0.296, shows its weak anisotropy. The calculated Young's modulus are Ex = Ey = 760 GPa, Ez = 959 GPa, indicating that TBN is a super-hard and brittle material. The calculated bulk modulus and shear modulus of TBN are 323 and 342 GPa, respectively. Furthermore, phonon dispersion indicates that TBN is dynamically stable. The elastic constants reveal that TBN is mechanically stable. Electronic structures, mechanic properties, phonon spectra and other properties were calculated by using first-principles based on density functional theory (DFT). ![]() Mei, Hua Yue Pang, Yong Liu, Ding Yu Cheng, Nanpu Zheng, Shaohui Song, Qunliang Wang, MinĪ new boron nitride allotrope with 6 atoms in a unit cell termed as trigonal BN (TBN), which belongs to P3121 space group, is theoretically investigated. Electronic and mechanic properties of trigonal boron nitride by first-principles calculations ![]()
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