Molecular dynamics study of atomic structure and mechanical properties of NiNb metallic glass
In this paper,the atomic structure and mechanical properties of NiNb alloys with different composi-tions were studied by molecular dynamics simulation.By comparing the change of glass transition temperature with the change of mixing enthalpy and mixing entropy of high temperature melt,it is found that the alloy shows a different trend before and after the component point cNi=0.65.At the same time,the atomic structure correlation analysis of NiNb alloy was carried out by using the methods of pair distribution function,coordina-tion number,W-C parameter,bond pair analysis,and quasi neighbor atom,etc.It was found that some structural pa-rameters also showed different trends before and after cNi=0.65,indicating that NiNb metallic glass had great differ-ences in atomic structure before and after this component point.According to the thermodynamic and structural parame-ters,cNi=0.65 may be the dividing point of the two alloy systems.Before cNi=0.65,it is Nb base,while after cNi=0.65,it is Ni base.Finally,the mechanical properties were simulated,and it was found that the mechanical properties were mainly related to the binding mode of NiNb under different components.This study is helpful to deepen the under-standing of the atomic structure and mechanical properties of metallic glass.
metallic glassmolecular dynamics simulationenthalpy of mixingatomic structure
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