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

Möller J, Bitzek E (2014)

Publication Type: Journal article

Publication year: 2014

Journal

Modelling and Simulation in Materials Science and Engineering Institute of Physics: Hybrid Open Access

Book Volume: 22

Article Number: 045002

Journal Issue: 4

DOI: 10.1088/0965-0393/22/4/045002

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.

Authors with CRIS profile

Johannes Möller Lehrstuhl für Werkstoffwissenschaften (Allgemeine Werkstoffeigenschaften) Erik Bitzek Professur für Datenbasierte Materialmodellierung

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials (EAM) Graduiertenkolleg 1896/2 In situ Mikroskopie mit Elektronen, Röntgenstrahlen und Rastersonden Interdisziplinäres Zentrum, Center for Nanoanalysis and Electron Microscopy (CENEM) Lehrstuhl für Werkstoffwissenschaften (Allgemeine Werkstoffeigenschaften)

Related research project(s)

Plastic deformation, crack nucleation and fracture in lightweight intermetallic composite materials (EXC315 EAM (A3-7)) Exzellenz-Cluster Engineering of Advanced Materials Nov. 1, 2007 - Oct. 31, 2017

How to cite

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://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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