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MD simulation : Simulating a NiAl-B2 alloy system with Embedded Atom Method(EAM) Potential

Hyojin Park
Department of Materials Science & Engineering, University of Tennessee

This page shows visualizations of AlNi alloy with ovito program. These structures were created by Hyojin Park in the Materials Science and Technology Division at University of Tennessee, Knoxville.

the difference in atomic configuration depending on the simulation condition. the left figure is atomic configuration with successively 2 npt step simulation at 2000K and 300K. the right figure is atomic configuration with 1 npt step simulatiot at 300K . The Three EAM potentials were developed by Mishin and colleagues (Mishin et al 2002 Phys. Rev. B 65 2241141; Mishin 2004 Acta Mater. 52 1451672; Purja Pun and Mishin 2009 Phil. Mag. 89 324532673)

Interactive Structures

Color Legend:

  • Green = Al
  • Gray = Ni


1. V. Turlo, F. Baras, and O. Politano "Comparative study of embedded-atom methods applied to the reactivity in the Ni-Al system", Modelling and Simulation in materials Science and Engineering, 25.6 (2017);064002, doi: 10.1088/1361-651X/aa6cfa

2. Y. Mishin, M. J. Mehl,and D. A. Papaconstantopuoulos "Embedded0atim potential for B2-NiAl", Physical Revivew B 65, (2002) 224114, doi: 10.1103/PhysRevB.65.224114

3. Y. mishin "Atiomistic modeling of the gamma and gamma'-phase of the Ni-Al system", Acta Materialia 52, (2004) 1451-1467, doi: 10.1016/j.actamat.2003.11.026

4. G.P. Purja Pun and Y. Mishin "Development of an interatomic potential for the Ni-Al system", Philosophical Magazine 89, (2009) 3245-67 , doi: 10.1080/14786430903258184

posted: April 2018.
updated: April 2018.