Invited Seminar by Prof. James Kermode

A seminar, organized by the Multi-Scale Mechanics (MSM) group (PI: Dr Francesco Maresca) within the CMME research unit, with the title: Multiscale and data-driven methods for the simulation of material failure will take place in the Energy Academy Europe at the Zernike Campus of the University of Groningen.

Prof. James Kermode from the School of Engineering, University of Warwick (UK), will review recent progress on the evelopment and application of advanced atomistic 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. He 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 relevant to dislocation motion in tungsten [1] and fracture in diamond [2]; (ii) the construction of machine learning surrogate models either for electronic structure models [3] or at the interatomic potential level, including recent work carried out within the NOMAD Centre for Excellence to massively parallelise the Gaussian approximation potential fitting process [4]. If time permits, Prof. Kermode will also discuss the importance of robust uncertainty estimates when using surrogate models, and report some recent efforts in this direction [5].

References

[1] P. Grigorev, A. M. Goryaeva, M.-C. Marinica, J. R. Kermode, and T. D. Swinburne, Acta Mater. 247 118734 (2023)

[2] J. Brixey, T. Cowie, A. Jardine, J. R. Kermode, In Prep (2023)

[3] L. Zhang et al., npj Comput. Mater. 8 158 (2022)

[4] S. Klawohn, J. R. Kermode and A. P. Bartók, Mach. Learn. Sci. Tech. 4, 015020 (2023)

[5] I. Best, T. J. Sullivan and J. R. Kermode, In Prep (2023)