Predicted superhard phases of Zr–B compounds under pressure

文献情報

出版日 2019-06-24

DOI 10.1039/C9CP01775E

インパクトファクター 3.676

著者

Xiaofeng Li, Feng Peng

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要旨

Boron-rich zirconium borides are potential candidates for superhard or multifunctional materials with excellent physical properties. Using first-principle methods with structure searching, various stoichiometric zirconium–boron compounds have been investigated under pressure. Four unexpected phases of Pmmm-ZrB, C2/m-ZrB3, Cmcm-ZrB6, Amm2-ZrB6 are uncovered. Structurally, the B–B bonding patterns evolve from zig–zag chains to triple graphite-like layers with the increase in B content. The three-dimensional covalent bonding networks of Zr–B and B–B were unraveled due to the observation of charge localization between B–B and B–Zr by electronic localization function analysis and crystal orbital Hamilton population. Interestingly, the predicted Cmcm and Amm2 phases for ZrB6 can be experimentally synthesized at moderate pressures and quenching can recover these products to ambient conditions as potential superhard materials due to their Vickers hardness beyond 40 GPa. Our work provides a key perspective toward the understanding of novel chemical bonding in B-rich transition metals compounds and gives direction for the experimental synthesis of superhard materials.

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.

Predicted superhard phases of Zr–B compounds under pressure

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Physical Chemistry Chemical Physics

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