Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr₂ alloy

Abstract

A new interatomic potential for the Ni–Zr system is presented. This potential was developed specifically to match experimental scattering data from Ni, Zr and NiZr₂ liquids. Both ab initio and published thermodynamic data were used to optimise the potential to study the liquid and amorphous structure of the NiZr₂ alloy. This potential has the C ₁₆ phase, being more stable than C _11b phase in the NiZr₂ alloy, consistent with experiments. The potential leads to the correct glass structure in the molecular dynamics simulation and, therefore, can be used to study the liquid–glass transformation in the NiZr₂ alloy.

Keywords:

• atomistic simulation
• computer simulation
• grain boundaries
• grain boundary diffusion
• interatomic potential
• liquid metals
• molecular dynamic simulations
• solid-liquid interfacial energy

Acknowledgements

We would like to thank Ken Kelton and his former students V. Wessels and K.K. Sahu for use of the liquid Ni X-ray data and R.W. Hyers and S. Canepari of the University of Massachusetts, Amherst, for the liquid Ni density data, as well as J.R. Rogers of NASA Marshall Space Flight Center and A. Kreyssig and A.I. Goldman of Ames Laboratory for their assistance in collecting that data. We would also like to thank Li Huang for sending us the ab initio data for the Ni₃₆Zr₆₄ liquid alloy. This work was supported by the US Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering. The research was performed at the Ames Laboratory. Ames Laboratory is operated for the US Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358.