New Tungsten Borides, Their Stability and Outstanding Mechanical Properties

Alexander G. Kvashnin, Hayk A. Zakaryan, Changming Zhao, Yifeng Duan, Yulia A. Kvashnina, Congwei Xie, Huafeng Dong, Artem R. Oganov

Research output: Contribution to journalArticlepeer-review

45 Citations (Scopus)

Abstract

We predict new tungsten borides, some of which are promising hard materials that are expected to be stable in a wide range of conditions, according to the computed composition-temperature phase diagram. New boron-rich compound WB5 is predicted to be superhard, with a Vickers hardness of 45 GPa, to possess high fracture toughness of ∼4 MPa·m0.5, and to be thermodynamically stable in a wide range of temperatures at ambient pressure. Temperature dependences of the mechanical properties of the boron-richest WB3 and WB5 phases were studied using quasiharmonic and anharmonic approximations. Our results suggest that WB5 remains a high-performance material even at very high temperatures.

Original languageEnglish
Pages (from-to)3470-3477
Number of pages8
JournalJournal of Physical Chemistry Letters
Volume9
Issue number12
DOIs
Publication statusPublished - 21 Jun 2018

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