Combining MD-LAMMPS and MC-McChasy2 codes for dislocation simulations of Ni single crystal structure - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Nucl.Instrum.Meth.B Année : 2023

Combining MD-LAMMPS and MC-McChasy2 codes for dislocation simulations of Ni single crystal structure

Cyprian Mieszczynski
  • Fonction : Auteur
Przemyslaw Jozwik
  • Fonction : Auteur
Kazimierz Skrobas
  • Fonction : Auteur
Kamila Stefanska-Skrobas
  • Fonction : Auteur
Renata Ratajczak
  • Fonction : Auteur
Jacek Jagielski
  • Fonction : Auteur
Edyta Wyszkowska
  • Fonction : Auteur
Alexander Azarov
  • Fonction : Auteur
Katharina Lorenz
  • Fonction : Auteur
Eduardo Alves
  • Fonction : Auteur

Résumé

The unique capability of the new version of the McChasy code (called McChasy2) is to provide the possibility to simulate experimental energy spectra delivered by Rutherford Backscattering Spectrometry in channeling direction (RBS/C) using large atomic structures (ca. 108 atoms). Ni-based alloys are nowadays one of the most studied and promising materials that can be used in the power generation sector and in general for high-temperature applications because of their radiation resistance and proof against harsh environmental conditions. In this work, we present recent results of investigations regarding simulations of extended structural defects (edge dislocations and loops) developed in the directions typically observed in the fcc systems that are formed inside nickel-based single-crystal alloys. The extended defect models are created using ATOMSK and the Molecular Dynamics (MD)-LAMMPS thermalization process. The models are then used to create virtual samples and fit experimental RBS/C spectra.
Fichier non déposé

Dates et versions

hal-04074915 , version 1 (19-04-2023)

Identifiants

Citer

Cyprian Mieszczynski, Przemyslaw Jozwik, Kazimierz Skrobas, Kamila Stefanska-Skrobas, Renata Ratajczak, et al.. Combining MD-LAMMPS and MC-McChasy2 codes for dislocation simulations of Ni single crystal structure. Nucl.Instrum.Meth.B, 2023, 540, pp.38-44. ⟨10.1016/j.nimb.2023.04.010⟩. ⟨hal-04074915⟩
5 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More