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Investigations on Structural Determination of Semi-Transition-Metal Borides

Abstract

Lack of systematic investigations on the dynamical and energetic stability preclude the full understanding of the structural determination and the corresponding mechanical properties for the semi-transition-metal borides Ɛ2B (Ɛ = Ti, V, Cr, Mn, Fe, Co, Ni, Nb, Mo, Ta, and W). The current energetic calculations show Ʋ2B (Ʋ = Ti, V, Cr, Nb, Mo, Ta and W) with the long-assumed I4/mcm symmetry are dynamically instable, stemming from the large volume to accommodate 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.

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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, Accepted Manuscript
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    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, Accepted Manuscript , DOI: 10.1039/C7CP06550G

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