Molecular dynamics simulation on mechanical behaviors of NixAl100-x nanowires under uniaxial compressive stress

Fu Chieh Hsu, Tei-Chen Chen

Research output: Contribution to journalArticle

Abstract

This article investigates the nanoscale mechanical properties and deformation mechanism of Nix-Al100-x metallic glasses nanowires (NWs) subjected to uniaxial compressive stress. Molecular dynamics (MD) simulation is carried out using the program package LAMMPS with Embedded-Atom potential. Simulation is performed and focused on the effects of different slenderness ratio, quenching rate, alloy ratio, compression rate, temperature, defects and fracture process of Nix-Al100-x metallic glasses NWs on the mechanical behaviors of these materials. Simulation results show that three possible deformation mechanisms, namely compressive deformation, buckling of structural instability, and lateral extrudes, may occur under different conditions. When the quenching rate is slow, the formation of amorphous phase after quenching is low, but both the corresponding ultimate stress and the Young's modulus become high. Moreover, under the same quenching rate, the ultimate stress increases with the decrease of the slenderness ratio. For different alloy ratio, it is found that B2 phase of this alloy system exhibits the highest magnitude of both ultimate stress and Young's modulus. In addition, the concentration effects of point defects on mechanical behaviors of materials are also evaluated and discussed.

Original languageEnglish
Pages (from-to)377-396
Number of pages20
JournalAIMS Materials Science
Volume6
Issue number3
DOIs
Publication statusPublished - 2019 Jan 1

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Compressive stress
Nanowires
Molecular dynamics
Quenching
Computer simulation
Metallic glass
Elastic moduli
Point defects
Buckling
Atoms
Mechanical properties
Defects
Temperature

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Cite this

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abstract = "This article investigates the nanoscale mechanical properties and deformation mechanism of Nix-Al100-x metallic glasses nanowires (NWs) subjected to uniaxial compressive stress. Molecular dynamics (MD) simulation is carried out using the program package LAMMPS with Embedded-Atom potential. Simulation is performed and focused on the effects of different slenderness ratio, quenching rate, alloy ratio, compression rate, temperature, defects and fracture process of Nix-Al100-x metallic glasses NWs on the mechanical behaviors of these materials. Simulation results show that three possible deformation mechanisms, namely compressive deformation, buckling of structural instability, and lateral extrudes, may occur under different conditions. When the quenching rate is slow, the formation of amorphous phase after quenching is low, but both the corresponding ultimate stress and the Young's modulus become high. Moreover, under the same quenching rate, the ultimate stress increases with the decrease of the slenderness ratio. For different alloy ratio, it is found that B2 phase of this alloy system exhibits the highest magnitude of both ultimate stress and Young's modulus. In addition, the concentration effects of point defects on mechanical behaviors of materials are also evaluated and discussed.",
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Molecular dynamics simulation on mechanical behaviors of NixAl100-x nanowires under uniaxial compressive stress. / Hsu, Fu Chieh; Chen, Tei-Chen.

In: AIMS Materials Science, Vol. 6, No. 3, 01.01.2019, p. 377-396.

Research output: Contribution to journalArticle

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