Affiliation: School of Engineering
E-mail: P dot Grigorev at warwick dot ac dot uk
Phone: +44 (0)24 765 23838
During my Ph.D. I studied hydrogen (H) retention in tungsten (W) as a plasma facing material for future fusion devices. I used sequential multiscale modelling to gain understanding of physical mechanisms governing H penetration, accumulation and retention in the material. Particularly I took part in the development of a physical model of H retention in tungsten based on Density Functional Theory (DFT) results, parameterisation of the model at finite temperature by means of Molecular Dynamics (MD) simulations and finally implementation of the model in a Rate Theory (RT) simulation tool. The project was successful overall, however, the drawbacks of the sequential multiscale modelling approach as well as application of pure DFT to study extended defects in metals became clear to me. This was the main reason why I decided to join Warwick Centre for Predictive Modelling to learn and work on multiscale Quantum Mechanical/Molecular Mechanical (QM/MM) technique together with Dr James Kermode. Current applications of the method are: dislocation glide in W, Al and Ni; brittle crack growth in W and dislocation emission from crack tips in W.
Petr Grigorev, Thomas D. Swinburne, and James R. Kermode Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten: Ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism Phys. Rev. Materials 4, 023601 (2020) [Open access]