Magnesium interatomic potential for simulating plasticity and fracture phenomena

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  • Z Wu
  • M F Francis
  • W A Curtin


Original languageEnglish
Article number015004
Journal / PublicationModelling and Simulation in Materials Science and Engineering
Issue number1
Publication statusPublished - Jan 2015
Externally publishedYes


Magnesium has multiple dislocation and twinning systems with starkly different properties, which make its plastic deformation strongly anisotropic and highly complex. Existing empirical interatomic potentials fail to capture the full scope of these properties, making current molecular statics and dynamics simulation results of limited quantitative and predictive use. Here, based on the work by Kim et al, a new modified embedded-atom method potential for magnesium is introduced and rigorously validated against existing ab initio, continuum theory and experimental results. The new potential satisfactorily reproduces all the necessary mechanical properties for plastic deformation, including the various generalized stacking fault energy surfaces, dislocations core structures, Peierls stresses, surface energies and basal plane cohesive strength. The capability of this potential to accurately describe all the important slip systems and fracture behavior makes it valuable for future realistic atomistic studies of general magnesium deformation and failure problems.

Research Area(s)

  • dislocations, empirical potentials, fracture, magnesium, molecular dynamics simulations