Molecular Dynamics Studies of B2 NiAl Alloy Melting Point
Abstract
In this paper, we perform a computer simulation to investigate the melting point at zero pressure of B2 NiAl intermetallic alloy by using LAMMPS with EAM potential developed by Mishin et al. Simulation box contains 20×20×20 unit cells with 16000 atoms, periodic boundary conditions are applied in three directions. To verify the quality of Mishin potential we first conduct several simulations to calculate defects formation energy, cohesive energy, equilibrium lattice constant and elastic constants of this alloy at absolute zero. The main simulation is performed by using one-phase method in NPT ensemble. Simulation results are analyzed and visualized by Ovito using radical distribution function and common neighbor analysis method. We observe B2 NiAl bulk alloy that begins to melt at 1840 K and crystallizes at 1153 K with critical cooling rate higher than those of almost other alloys. The good agreement between simulation results and experiment suggests that we should continue using Mishin potential for further work in B2 NiAl case study with more sophisticate simulation.
DOI 10.14258/izvasu(2017)4-01
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Copyright (c) 2017 Н.Ч.Х. Чунг, Х.С.М. Фуонг, М.Д. Старостенков
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