Molecular dynamics simulations of themechanical behavior of nanostructured andamorphous Al80Ti15Ni5alloy




Molecular dynamics, nanocrystalline alloy, metallic glass, mechanical properties


Classical deformation mechanisms based on crystalline defects of metallicpolycrystals are not entirely suitable to describe the mechanical behavior of nanocrystallineand glassy materials. Their inherent complexity creates a real challenge to understand theacting physical phenomena. Thus, the molecular dynamics approach becomes interestingbecause it allows evaluating the mechanical properties and its related atomic structure. Tostudy the atomic structure’s influence on the deformation mechanisms at the nanoscale levelof the Al80Ti15Ni5alloy, molecular dynamics simulations, and post-processing techniques wereused in the present work. The results revealed a significant dependency between the Youngmodulus and the atomic structure. Moreover, the type of structure, i.e., nanocrystalline oramorphous, governs the deformation mechanism type. For the nanocrystalline alloy, grainboundary sliding and diffusion seem to be the dominant deformation processes followed bythe less essential emissions of partial dislocations from the grain boundaries. Concerningthe amorphous material, the shear transformation zones begin to form in the elastic regimeevolving to shear bands, these being the main mechanisms involved in the deformation process.The results also indicate the amorphous structure as a lower limit-case of the nanocrystal. TheAl80Ti15Ni5elastic moduli values were below expectations; for this reason, the effects of unaryand ternary interatomic potentials were evaluated for each element.

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Author Biographies

Alexandre Melhorance Barboza, Universidade do Estado do Rio de Janeiro

Ph.D. student

Ivan Napoleão Bastos, Universidade do Estado do Rio de Janeiro

Ph.D. Materials Science and Engineering

Luis César Rodríguez Aliaga, Universidade do Estado do Rio de Janeiro

Professor, Materials Science


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How to Cite

Melhorance Barboza, A., Napoleão Bastos, I. ., & Rodríguez Aliaga, L. C. (2020). Molecular dynamics simulations of themechanical behavior of nanostructured andamorphous Al80Ti15Ni5alloy. Revista Facultad De Ingeniería Universidad De Antioquia, (103), 20–33.