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Title: Crystal structure and physical properties of Mo{sub 2}B: First-principle calculations

Several decades ago, Mo{sub 2}B was assumed to have an Al{sub 2}Cu-type structure with I4/mcm space group. Using ab initio phonon calculations, we identify the earlier proposed Al{sub 2}Cu-type structure is dynamically unstable at ambient pressure. An energetically more favorable phase with the tetragonal I4/m structure was then predicted by employing frozen-phonon technique. The currently predicted I4/m phase is mechanically and dynamically stable and energetically more favorable than that of the earlier proposed Al{sub 2}Cu-type structure. The electronic structures calculations indicate that Mo{sub 2}B is a metal with several bands crossing the Fermi level. Our analysis indicates that the three-dimensional network of the covalent Mo-B bond is responsible for the ultra-incompressible property of Mo{sub 2}B.
Authors:
; ;  [1] ;  [2]
  1. College of Materials Science and Engineering and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China)
  2. College of Physics, Jilin Normal University, Siping 136000 (China)
Publication Date:
OSTI Identifier:
22271222
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPRESSIBILITY; COMPRESSION STRENGTH; COVALENCE; ELECTRONIC STRUCTURE; FERMI LEVEL; MOLYBDENUM BORIDES; PHASE STABILITY; PHASE STUDIES; PHONONS; TETRAGONAL LATTICES