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Structural evolution and atomic dynamics in Ni-Nb metallic glasses: A molecular dynamics study.

T D Xu1, X D Wang1, H Zhang2

  • 1International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People's Republic of China.

The Journal of Chemical Physics
|October 17, 2017
PubMed
Summary

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Molecular dynamics simulations reveal that icosahedral structures dominate Ni-Nb alloys upon cooling, contributing to their glass-forming ability. Dynamic properties like diffusion and viscosity remain composition-independent, unlike in other alloys.

Area of Science:

  • Materials Science
  • Computational Materials Science
  • Condensed Matter Physics

Background:

  • Understanding the static and dynamic structures of alloys is crucial for predicting their properties.
  • Nickel-Niobium (Ni-Nb) alloys are of interest for their potential glass-forming abilities.

Purpose of the Study:

  • To systematically study the composition and temperature dependence of static and dynamic structures in Ni-Nb alloys.
  • To validate a new semi-empirical embedded atom method potential for Ni-Nb system.

Main Methods:

  • Molecular dynamics simulations were employed.
  • A new semi-empirical embedded atom method potential developed by Mendelev was utilized.
  • Analysis included pair correlation functions, structure factor, bond angle distributions, and Voronoi tessellation.

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Main Results:

  • The potential accurately reproduced experimental data for pair correlation functions and structure factor.
  • Icosahedral clusters (⟨0,0,12,0⟩ and distorted ⟨0,2,8,2⟩) become dominant upon cooling, correlating with good glass-forming ability near the eutectic point.
  • Self-diffusion coefficients and shear viscosity showed insensitivity to composition during cooling, contrasting with Cu-Zr alloys.

Conclusions:

  • The validated potential is reliable for studying Ni-Nb alloys across a range of compositions and temperatures.
  • The dominance of icosahedral clusters suggests a specific mechanism for glass formation in Ni-Nb alloys.
  • The composition-insensitivity of dynamic properties may stem from the simple phase diagram of Ni-Nb alloys with a single eutectic point.