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
Highlights
NiAl possesses seven different crystal phase: B2, B1, L10, L11, B32, “40” (NbP prototype) and B20 [1]
When Al is rich because the formation energy of AlNi is higher than that of VNi, VNi is most possible defect in the NiAl alloy. These predicts are good agreement with experiment result for defect behavior of Ni-rich and Al-rich NiAl alloy [3].The calculation results from table 1, 2 prove that, this potential accurately reproduces many properties on B2 phase, it is appropriate to use Mishin potential to perform more challenging molecular dynamic simulations
To verify the melting point we were using radical distribution function g(r) (RDF), it is one of the most powerful technique to analyze the structure of material, for liquid
Summary
NiAl possesses seven different crystal phase: B2, B1, L10, L11, B32, “40” (NbP prototype) and B20 [1]. The B2 NiAl compound is of particular interest from a mechanical point of view that motivate its extensive use in industry [3] This class of intermetallic alloys is very promising materials for high temperature and pressure applications. In this work, to investigate the melting point for bulk B2 NiAl we chose the embedded-atom-method (EAM) potential developed by Mishin et al [1]. When Al is rich because the formation energy of AlNi is higher than that of VNi, VNi is most possible defect in the NiAl alloy These predicts are good agreement with experiment result for defect behavior of Ni-rich and Al-rich NiAl alloy [3].The calculation results from table 1, 2 prove that, this potential accurately reproduces many properties on B2 phase, it is appropriate to use Mishin potential to perform more challenging molecular dynamic simulations
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