Local structure evolutions of metallic glasses during shear deformation investigated by computer simulations

MH Yang and JH Li and BX Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 735, 1023-1030 (2018).

DOI: 10.1016/j.jallcom.2017.11.150

Based on the experimental data and first-principle calculations, the newly constructed long-range empirical potential was first developed for the Ni-Hf-Mo system. Taking the realistic interatomic potential as the starting point, the atomic-level structure and its correlation with the shear deformation process of the Ni-Hf-Mo metallic glasses were investigated and characterized by atomic simulations and various analysis methods. Interestingly, the appropriate amount of Mo addition to Ni-Hf alloys could enhance the intrinsic strength, while reducing the plasticity. By monitoring atomic-scale structure during the shear deformation, local shear behaviors are closely correlated with the structural and mechanical response. In addition, the connectivity degree of the spatial network could have a considerable effect on the structure and performance of metallic glasses. (C) 2017 Elsevier B.V. All rights reserved.

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