Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 3: Topical session (Symposium MM): Hydrogen in Materials

MM 3.6: Vortrag

Montag, 12. März 2018, 12:30–12:45, H 0107

Hybrid QM/MM study of the effect of hydrogen on dislocation glide in tungsten — •Petr Grigorev and James Kermode — Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 5AL, United Kingdom

In this study we use a hybrid musltiscale approach, namely quantum mechanics/molecular mechanics (QM/MM) [1], combining an accurate local QM description of the dislocation core atoms with a classical model for the rest of the system. We apply a recently developed QM/MM implementation of the virtual work principle [2] to compute energy barriers. The effect of H atoms in the material on the dislocation core structure together with the energetics of interaction of H with dislocations are investigated. The obtained results are analysed by comparison with pure DFT studies from literature [3, 4, 5] together with machine learning based Gaussian Approximation Potential (GAP) model [5].

[1] N. Bernstein, J. R. Kermode, and G. Csányi, Rep. Prog. Phys. 72, 026501 (2009). [2] T. Swinburne, J. R. Kermode, Phys. Rev. B. 96, 144102 (2017). [3] L. Dezerald, D. Rodney, E. Clouet, L. Ventelon, F. Willaime, Nat. Commun. 7, 11695 (2016) [4] A. Bakaev, P. Grigorev, D. Terentyev, A. Bakaeva, E. E. Zhurkin, Y. A. Mastrikov, Nucl.Fusion 57, 126040 (2017) [5] W. Slachta, A. Bartók and G. Csányi, Phys. Rev. B. 90, 104108 (2014).