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Issue 47, 2017

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

Article information


Submitted
25 Sep 2017
Accepted
14 Nov 2017
First published
14 Nov 2017

Phys. Chem. Chem. Phys., 2017,19, 31592-31598
Article type
Paper

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

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