{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials

Möller J, Mrovec M, Bleskov I, Neugebauer J, Hammerschmidt T, Drautz R, Elsaesser C, Hickel T, Bitzek E (2018)

Publication Language: English

Publication Status: Published

Publication Type: Journal article, Original article

Publication year: 2018

Journal

Physical Review Materials American Physical Society

Publisher: AMER PHYSICAL SOC

Book Volume: 2

Journal Issue: 9

DOI: 10.1103/PhysRevMaterials.2.093606

Abstract

Large-scale atomistic simulations with classical potentials can provide valuable insights into microscopic deformation mechanisms and defect-defect interactions in materials. Unfortunately, these assets often come with the uncertainty of whether the observed mechanisms are based on realistic physical phenomena or whether they are artifacts of the employed material models. One such example is the often reported occurrence of stable planar faults (PFs) in body-centered cubic (bcc) metals subjected to high strains, e.g., at crack tips or in strained nano-objects. In this paper, we study the strain dependence of the generalized stacking fault energy (GSFE) of {110} planes in various bcc metals with material models of increasing sophistication, i.e., (modified) embedded atom method, angular-dependent, Tersoff, and bond-order potentials as well as density functional theory. We show that under applied tensile strains the GSFE curves of many classical potentials exhibit a local minimum which gives rise to the formation of stable PFs. These PFs do not appear when more sophisticated material models are used and have thus to be regarded as artifacts of the potentials. We demonstrate that the local GSFE minimum is not formed for reasons of symmetry and we recommend including the determination of the strain-dependent (110) GSFE as a benchmark for newly developed potentials.

Authors with CRIS profile

Johannes Möller Professur für Datenbasierte Materialmodellierung Erik Bitzek Professur für Datenbasierte Materialmodellierung

Additional Organisation(s)

Lehrstuhl für Werkstoffwissenschaften (Allgemeine Werkstoffeigenschaften) Professur für Datenbasierte Materialmodellierung

Related research project(s)

Atomistic simulations of elementary dislocation processes in coherent and semi-coherent y/y'-microstructures (C03) (SFB/TRR 103) TRR 103: Vom Atom zur Turbinenschaufel - wissenschaftliche Grundlagen für eine neue Generation einkristalliner Superlegierungen Jan. 1, 2012 - Dec. 31, 2019 Atomistic simulation of mechanical properties of nanostructures and interfaces (BRK1896/1-B6) In-situ Characterization of Nanomaterials with Electrons, X-rays/Neutrons and Scanning Probes (GRK 1896) Oct. 1, 2013 - Sept. 30, 2017

Involved external institutions

Max-Planck-Institut für Eisenforschung GmbH (MPIE) / Max Planck Institute for Iron Research DE Germany (DE) Ruhr-Universität Bochum (RUB) DE Germany (DE) Fraunhofer-Institut für Werkstoffmechanik (IWM) / Fraunhofer Institute for Mechanics of Materials DE Germany (DE)

How to cite

APA:

Möller, J., Mrovec, M., Bleskov, I., Neugebauer, J., Hammerschmidt, T., Drautz, R.,... Bitzek, E. (2018). {110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials, 2(9). https://dx.doi.org/10.1103/PhysRevMaterials.2.093606

MLA:

Möller, Johannes, et al. "{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials." Physical Review Materials 2.9 (2018).

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