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This paper analyzes the results of molecular dynamics simulation of SH-synthesis process of intermetallic compounds in matrix homogeneous compositions consisting of identical spherical Al@Ni nanoparticles with a core-shell structure in two variants: non-contact and contacting Al@Ni nanoparticles. The spherical core of Al@Ni nanoparticle contains a crystal lattice of Al atoms, in the spherical shell - a crystal lattice of Ni atoms. Simulation of SHS in a matrix structure with Al@Ni nanoparticles in contact with each other revealed a structural phase transition: the process of rapid crystallization of the Ni3Al phase from the melt and recrystallization of the NiAl phase into the Ni3Al phase. For computer simulation of SHS, the LAMMPS software package in a parallel version and the EAM potential of interatomic interaction were used. For visualization of the simulation results, the OVITO package and the authors’ own programs were used.

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Study of Structural-Phase Transformations in Matrix Homogeneous Compositions of Al@Ni Core-Shell Nanoparticles by MD-Simulation of SHS

  • 会议论文

  • 发表日期：

    2026年

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  • Vladimir Jordan,
  • Igor Shmakov

摘要

This paper analyzes the results of molecular dynamics simulation of SH-synthesis process of intermetallic compounds in matrix homogeneous compositions consisting of identical spherical Al@Ni nanoparticles with a core-shell structure in two variants: non-contact and contacting Al@Ni nanoparticles. The spherical core of Al@Ni nanoparticle contains a crystal lattice of Al atoms, in the spherical shell - a crystal lattice of Ni atoms. Simulation of SHS in a matrix structure with Al@Ni nanoparticles in contact with each other revealed a structural phase transition: the process of rapid crystallization of the Ni3Al phase from the melt and recrystallization of the NiAl phase into the Ni3Al phase. For computer simulation of SHS, the LAMMPS software package in a parallel version and the EAM potential of interatomic interaction were used. For visualization of the simulation results, the OVITO package and the authors’ own programs were used.