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      Atomistic nano-scale 3D simulations about effects of Cr percentage on the molecular dynamics parameters of Fe-9–12% Cr alloys at fusion reactor temperature conditions Translated title: Atomistische 3D Simulationen im Nanobereich zum Einfluss des Cr Anteils auf die molekulardynamischen Parameter von Fe-9–12% Cr Legierungen unter den Temperaturbedingungen eines Fusionreaktors.

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      1 , , 2
      Kerntechnik
      Carl Hanser Verlag

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          Abstract

          9–12% Cr ferritic steel structures at atomic scale were modeled by LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) Molecular Dynamics package with high accuracy. Embedded-Atom Model (EAM) potential parameters were applied for Fe–Fe, Fe–Cr and Cr–Cr atomic interactions. Nuclear reactor temperature conditions were used in the simulations. Heat flux, kinetic energy, potential energy, total energy, pressures, and atomic displacements of Fe–Cr steels including 9%, 10%, 11%, and 12% Cr were given.

          Kurzfassung

          Ferritische Stahlstrukturen mit 9–12% Cr wurden im atomaren Bereich mit Hilfe des Programmpakets für Molekulardynamik-Simulationen, LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), mit hoher Genauigkeit modelliert. Embedded-Atom-Model (EAM) Parameter wurden auf Fe–Fe, Fe–Cr und Cr–Cr atomare Wechselwirkungen angewendet. Bei den Simulationen wurden Kernreaktor-Temperaturbedingungen angenommen. Wärmestromdichte, kinetische Energie, potentielle Eenergie, Gesamt-Energie, Druck und atomare Verschiebungen von Fe–Cr Stählen einschließlich 9%, 10%, 11%, and 12% Cr werden angegeben.

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          Most cited references7

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          Molecular dynamics study of influence of vacancy types defects on thermal conductivity of β-SiC

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            Modeling of radiation hardening in ferritic/martensitic steel using multi-scale approach

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              Early Stage Oxidation Initiation at Different Grain Boundaries of fcc Fe-Cr Binary Alloy: A Computational Chemistry Study

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                Author and article information

                Journal
                kt
                Kerntechnik
                Carl Hanser Verlag
                0932-3902
                2195-8580
                30 November 2014
                : 79
                : 5
                : 425-429
                Affiliations
                1 Faculty of Engineering, Department of Nuclear Energy Engineering, Sinop University, Sinop, Turkey. E-mail: turgaykorkut@ 123456hotmail.com
                2 Faculty of Engineering, Department of Mechanical Engineering, Atatürk University, Erzurum, Turkey
                Article
                KT110429
                10.3139/124.110429
                3b38d54f-ac70-44e3-83aa-6ffdc3fce21a
                © 2014, Carl Hanser Verlag, München
                History
                : 14 April 2014
                Page count
                References: 9, Pages: 5
                Categories
                Technical Contributions/Fachbeiträge

                Materials technology,Materials for energy,Nuclear physics
                Materials technology, Materials for energy, Nuclear physics

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