Structure, bonding, vibration and ideal strength of primitive-centered tetragonal boron nitride

文献情報

出版日 2011-11-29

DOI 10.1039/C1CP22914A

インパクトファクター 3.676

著者

Zhiping Li, Faming Gao

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要旨

First-principle calculations of the structural, electronic, vibrational and mechanical properties of the primitive-centered tetragonal boron nitride (pct-BN) structure are performed. Results reveal that pct-BN is more energetically favorable than h-BN above the pressure of 8.8 GPa and dynamically stable at up to 120 GPa. Electronic bonding indicates that pct-BN possesses a covalent character with near-tetrahedral sp3-hybridized electronic states. Vibrational property calculations show that its characteristic sp3 Raman peaks are at 738 cm−1, 1032 cm−1 and 1155 cm−1. The mechanical failure mode of pct-BN is dominated by the shear type. The lowest peak stress of 43.1 GPa under (110) [10] shear sets an upper bound for its ideal strength. The calculated minimum hardness of pct-BN is greater than that of w-BN. Its average hardness approached that of c-BN, indicating that this novel BN allotrope is a potential superhard material.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Structure, bonding, vibration and ideal strength of primitive-centered tetragonal boron nitride

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