A systematic study on the MEAM interatomic potentials of the transition metal nitrides TMNs (TM=Ti, V, Cr, Fe) binary systems

SB Ding and XQ Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 805, 1081-1089 (2019).

DOI: 10.1016/j.jallcom.2019.07.114

The second nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potentials for the transition metal nitrides TMNs (TM = Ti, V, Cr, Fe) binary systems have been developed according to a new regulation. The obtained potentials can excellently reproduce the structural and thermodynamic properties of the TMNs. Furthermore, the molecular dynamics (MD) uniaxial tension simulations for these binary systems indicate that the newly developed potential parameters can be applied successfully to investigate atomic-scale mechanisms underlying the response of TMNs to external stimuli (e.g. temperature, pressure etc.). (C) 2019 Elsevier B.V. All rights reserved.

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