Comparative study of embedded atom potentials for atomistic simulations of fracture in α-iron

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autorinnen und Autoren: Möller J, Bitzek E
Zeitschrift: Modelling and Simulation in Materials Science and Engineering
Jahr der Veröffentlichung: 2014
Band: 22
Heftnummer: 4
ISSN: 0965-0393


Abstract

Atomistic simulations play a crucial role in advancing our understanding of the crack-tip processes that take place during fracture of semi-brittle materials like \textgreeka-iron. As with all atomistic simulations, the results of such simulations however depend critically on the underlying atomic interaction model. Here, we present a systematic study of eight \textgreeka-iron embedded atom method potentials used to model cracks subjected to plane strain mode-I loading conditions in six different crystal orientations. Molecular statics simulations are used to determine the fracture behavior (cleavage, dislocation emission, twinning) and the critical stress intensity factor KIc. The structural transformations in front of the crack tips, and in particular the occurrence of [1 1 0] planar faults, are analyzed in detail and related to the strain-dependent generalized stacking fault energy curve. The simulation results are discussed in terms of theoretical fracture criteria and compared to recent experimental data. The different potentials are ranked according to their capability to model the experimentally observed fracture behavior.


FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Bitzek, Erik Prof. Dr.-Ing.
Professur für Werkstoffwissenschaften (Simulation und Werkstoffeigenschaften)
Möller, Johannes
Lehrstuhl für Werkstoffwissenschaften (Allgemeine Werkstoffeigenschaften)


Zusätzliche Organisationseinheit(en)
Exzellenz-Cluster Engineering of Advanced Materials
Graduiertenkolleg 1896/2 In situ Mikroskopie mit Elektronen, Röntgenstrahlen und Rastersonden
Interdisziplinäres Zentrum, Center for Nanoanalysis and Electron Microscopy (CENEM)


Forschungsbereiche

A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


Zitierweisen

APA:
Möller, J., & Bitzek, E. (2014). Comparative study of embedded atom potentials for atomistic simulations of fracture in α-iron. Modelling and Simulation in Materials Science and Engineering, 22(4). https://dx.doi.org/10.1088/0965-0393/22/4/045002

MLA:
Möller, Johannes, and Erik Bitzek. "Comparative study of embedded atom potentials for atomistic simulations of fracture in α-iron." Modelling and Simulation in Materials Science and Engineering 22.4 (2014).

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Zuletzt aktualisiert 2019-03-06 um 17:12