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Investigation of Two-Particle Sintering in AlCoCrFeNi High-Entropy Alloy Nanoparticles using LAMMPS

Joseph Motto
Department of Mechanical and Aerospace Engineering, University of Tennessee

This page shows visualizations of two AlCoCrFeNi High-Entropy Alloy Nanoparticles. These structures were created in Dr. Shin's Nanoscale Heat Transfer Lab at the University of Tennessee, Knoxville.

High-entropy alloys (HEAs) exhibit complex atomic interactions, enhanced thermal stability, and unique diffusion behavior that make them promising materials for nanoscale manufacturing and structural applications. However, the mechanisms governing nanoparticle sintering and coalescence in HEAs remain insufficiently understood, particularly during the transition from controlled neck growth to full particle coalescence. Molecular dynamics (MD) simulations using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) are used to investigate the temperature-dependent sintering behavior of nanoparticles. In this case, two AlCoCrFeNi high-entropy alloy nanoparticles are constructed and simulated at a high temperature for up to 500 ps. The initial chemically disordered HEA structures are generated using Monte Carlo atom-swap techniques to better represent realistic high-entropy alloy configurational disorder. The particles are then thermally equilibrated and positioned in close proximity to investigate diffusion-driven joining behavior. Key metrics including neck diameter evolution, shrinkage, mean squared displacement (MSD), potential energy, and crystal structure fractions (BCC, FCC, HCP, and disordered phases) are analyzed as functions of time and temperature. 1

Interactive Structure


Color Legend:

  • Red = Iron
  • Blue = Nickel
  • Yellow = Chromium
  • Pink = Cobalt
  • Green = Aluminium

References

  • [1] M. A. A. Hasan, S. Shin, and P. K. Liaw, "Short-range order effects on the thermodynamic behavior of AlxCoCrFeNi high-entropy alloys," Computational Materials Science, vol. 239, p. 112980, 2024.
  • [2] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton, "LAMMPS - a Flexible Simulation Tool for Particle Based Materials Modeling at the Atomic, Meso, and Continuum Scales," Computer Physics Communications, vol. 271, 2022.
  • [3] T. J. Boerner, S. Deems, T. R. Furlani, S. L. Knuth, and J. Towns, "ACCESS: Advancing Innovation: NSF's Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support," Association for Computing Machinery.
  • [4] P. Sreeramagiri, P. Sharma, C. Das, and G. Balasubramanian, "Examining solid-state sintering of AlCoCrFeNi multi-principal element alloy by molecular simulations," Computational Materials Science, vol. 216, 111875, 2023.
  • [5] A. Malti, A. Kardani, and A. Montazeri, "An insight into the temperature-dependent sintering mechanisms of metal nanoparticles through MD-based microstructural analysis," Powder Technology, vol. 386, pp. 30-39, 2021.
  • [6] S. Krouna, A. Acheche, G. Wang, N. O. Pena, R. Gatti, C. Ricolleau, H. Amara, J. Nelayah, and D. Alloyeau, "Atomic-Scale Insights Into the Thermal Stability of High-Entropy Nanoalloys," Advanced Materials, vol. 37, no. 4, e2414510, 2025.
  • [7] J. Wang, S. Shin, and A. Hu, "Geometrical Effects on Sintering Dynamics of Cu-Ag Core-Shell Nanoparticles," Journal of Physical Chemistry C, vol. 120, no. 31, pp. 17791-17800, 2016.
  • [8] Bingqing Cheng, Alfonso H.W. Ngan, The crystal structures of sintered copper nanoparticles: A molecular dynamics study, International Journal of Plasticity, Volume 47, 2013, Pages 65-79, ISSN 0749-6419, https://doi.org/10.1016/j.ijplas.2013.01.006.


posted: May 2026.
updated: May 2026.