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 15.1: Topical Talk

Dienstag, 28. März 2023, 10:15–10:45, SCH A 216

Multiscale Quantum-Atomistic and Atomistic-Continuum Modelling of Crack Propagation — •James Kermode — Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry, United Kingdom

I will review recent progress on the development and application of advanced algorithms to simulate chemomechanical systems where local chemistry and long-range stress are tightly coupled, e.g. at the tip of a propagating crack or the core of a dislocation. I will discuss two general approaches (i): hybrid quantum/classical approaches where bond-breaking is treated at the DFT level embedded within a large-scale classical atomistic model to capture elastic relaxation, including recent applications to tungsten [1] and diamond [2]; (ii) atomistic-to-continuum modelling for crack propagation, either through extracting effective continuum models from large-scale atomistic simulations of fracture [3], or by flexibly embedding an atomistic domain within a continuum model, using a new algorithm to compute bifurcation diagrams for fracture systems [4].

[1] P. Grigorev et al., arXiv:2111.11262 (2022); [2] J. Brixey, T. Cowie, A. Jardine and J. R. Kermode, In Prep (2022); [3] S. M. Khosrownejad, J. R. Kermode, and L. Pastewka, Phys. Rev. Materials 5, 023602 (2021); [4] M. Buze and J. R. Kermode, Phys. Rev. E 103, 033002 (2021)