J. Mater. Sci. Technol. ›› 2019, Vol. 35 ›› Issue (10): 2297-2304.DOI: 10.1016/j.jmst.2019.05.035

• Orginal Article • Previous Articles     Next Articles

Prediction of stable high-pressure structures of tantalum nitride TaN2

Wandong Xingac, Zijie Weib, Rong Yuc, Fanyan Menga*()   

  1. a Department of Physics, University of Science and Technology Beijing, Beijing Engineering Research Center of Detection and Application for Weak Magnetic Field, Beijing, 100083, China
    b School of Automation, University of Science and Technology Beijing, Beijing, 100083, China
    c National Center for Electron Microscopy in Beijing, School of Materials Science and Engineering, Key Laboratory of Advanced Materials of Ministry of Education of China, State Key Laboratory of New Ceramics and Fine Processing, Tsinghua University, Beijing, 100084, China
  • Received:2018-12-03 Revised:2019-02-21 Accepted:2019-03-20 Online:2019-10-05 Published:2019-08-28
  • Contact: Meng Fanyan

Abstract:

Structure searches based on a combination of first-principles calculations and a particle swarm optimization technique unravel two new stable high-pressure structures (C2/m and Cmce) for TaN2. The structural features, mechanical properties, formation enthalpies, electronic structure, and phase diagram of TaN2 are fully investigated. Being mechanically and dynamically stable, the two phases could be made metastable experimentally at ambient conditions.

Key words: Particle swarm optimization, First-principles, Tantalum nitride, Crystal structure, High pressure