SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 15: Topical Session: Fundamentals of Fracture – Atomistic Studies of Fracture

MM 15.2: Vortrag

Dienstag, 28. März 2023, 10:45–11:00, SCH A 216

Modelling Fracture in α-Iron via a Numerical-Continuation Scheme — •Lakshmi Shenoy¹, Albert Bartok-Partay², and James Kermode¹ — ¹Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom — ²Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom

I will present results for the stability range of fracture in α-iron mapped using the numerical-continuation flexible boundary scheme (NCFlex) proposed by Buze et. al. [1]. The predictions by two new machine learning interatomic potentials for α-iron [2] - Gaussian approximation potential and atomic cluster expansion - will be compared with those by the classical embedded atom model [3]. From the bifurcation plots produced by NCFlex, the 0K energy barriers to brittle fracture propagation along different crystallographic planes in α-iron will be computed. Using these, a model for the temperature dependence of the brittle-to-ductile transition temperature of α-iron will be proposed, and validated against experimental results. Methods for extending this scheme to finite temperature energy barriers and interaction of the crack tip with point defects will also be discussed.

[1] M. Buze and J. R. Kermode, Phys. Rev. E 103, 033002 (2021) ; [2] Zhang, Lei, et al. arXiv:2208.05912 (2022) ; [3] Mendelev, M. I., et al. Phil. Mag. 83.35 (2003)