Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy |
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| Authors: | MI Mendelev MJ Kramer SG Hao KM Ho CZ Wang |
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| Institution: | 1. Division of Materials Sciences and Engineering , Ames Laboratory , Ames , IA 50011 , USA mendelev@ameslab.gov;3. Division of Materials Sciences and Engineering , Ames Laboratory , Ames , IA 50011 , USA;4. Department of Materials Science and Engineering , Iowa State University , Ames , IA 50011 , USA;5. Division of Materials Sciences and Engineering , Ames Laboratory , Ames , IA 50011 , USA;6. Department of Physics , Iowa State University , Ames , IA 50011 , USA |
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| 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. |
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| Keywords: | atomistic simulation computer simulation grain boundaries grain boundary diffusion interatomic potential liquid metals molecular dynamic simulations solid-liquid interfacial energy |
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