Jump to main content
Jump to site search

Issue 47, 2017
Previous Article Next Article

Investigations on structural determination of semi-transition-metal borides

Author affiliations

Abstract

Lack of systematic investigations on their dynamical and energetic stability preclude the full understanding of the structural determination and the corresponding mechanical properties for the semi-transition-metal borides ε2B (ε = Ti, V, Cr, Mn, Fe, Co, Ni, Nb, Mo, Ta, and W). The present energetic calculations show ν2B (ν = Ti, V, Cr, Nb, Mo, Ta and W) with the long-assumed I4/mcm symmetry are dynamically unstable, stemming from the large volume required to accommodate the boron atom at equilibrium. By freezing the unstable phonon mode, I4/m structure is predicted to be both energetically and dynamically stable. The structural stabilities for these compounds at finite temperature have been identified by the calculated Gibbs free energies and ab initio molecular dynamic simulation.

Graphical abstract: Investigations on structural determination of semi-transition-metal borides

Back to tab navigation

Publication details

The article was received on 25 Sep 2017, accepted on 14 Nov 2017 and first published on 14 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP06550G
Citation: Phys. Chem. Chem. Phys., 2017,19, 31592-31598
  •   Request permissions

    Investigations on structural determination of semi-transition-metal borides

    M. Wang, C. Liu, M. Wen, Q. Li and Y. Ma, Phys. Chem. Chem. Phys., 2017, 19, 31592
    DOI: 10.1039/C7CP06550G

Search articles by author

Spotlight

Advertisements