Unexpected stable phases of tungsten borides
Literature Information
Changming Zhao, Yifeng Duan, Jie Gao, Wenjie Liu, Haiming Dong, Huafeng Dong, Dekun Zhang
Tungsten borides are a unique class of compounds with excellent mechanical properties comparable to those of traditional superhard materials. However, the in-depth understanding of these compounds is hindered by the uncertainty of their phase relations and complex crystal structures. Here, we explored the W–B system systematically by ab initio variable-composition evolutionary simulations at pressures from 0 to 40 GPa. Our calculations successfully found all known stable compounds and discovered two novel stable phases, P21m-WB and P21/m-W2B3, and three nearly stable phases, R3m-W2B5, Ama2-W6B5, and Pmmn-WB5, at ambient pressure and zero Kelvin. Interestingly, P21m-WB is much harder than the known α and β phases, while Pmmn-WB5 exhibits the highest hardness. Furthermore, it is revealed that the much debated WB4 becomes stable as the P63/mmc (2 f.u. per unit cell) phase at pressures above ∼1 GPa, not at ambient pressure as reported previously. Our findings provide important insights for understanding the rich and complex crystal structures of tungsten borides, and indicate WB2, WB4, and WB5 as compounds with the most interesting mechanical properties.
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Physical Chemistry Chemical Physics

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.













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