Perspectives on multiscale modelling and experiments to accelerate materials development for fusion

Prediction of material performance in fusion reactor environments relies on computational modelling, and will continue to do so until the first generation of fusion power plants come on line and allow long-term behaviour to be observed. In the meantime, the modelling is supported by experiments that attempt to replicate some aspects of the eventual operational conditions. In 2019, a group of leading experts met under the umbrella of the IEA to discuss the current position and ongoing challenges in modelling of fusion materials and how advanced experimental characterisation is aiding model improvement. This review draws from the discussions held during that workshop. Topics covering modelling of irradiation-induced defect production and fundamental properties, gas behaviour, clustering and segregation, defect evolution and interactions are discussed, as well as new and novel multiscale simulation approaches, and the latest efforts to link modelling to experiments through advanced observation and characterisation techniques.MRG, SLD, and DRM acknowledge funding by the RCUK Energy Programme [grant number EP/T012250/1]. Part of this work has been carried out within the framework of the EUROFusion Consortium and has received funding from the Euratom research and training programme 2014–2018 and 2019–2020 under grant Agreement No. 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. JRT acknowledges funding from the US Department of Energy (DOE) through grant DE-SC0017899. ZB, LY,BDW, and SJZ acknowledge funding through the US DOE Fusion Energy Sciences grant DE-SC0006661ZB, LY and BDW also were partially supported from the US DOE Office of Science, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) project on Plasma-Surface Interactions. JMa acknowledges support from the US-DOEs Office of Fusion Energy Sciences (US-DOE), project DE-SC0019157. Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the US Department of Energy (DOE) under contract DE-AC05-76RL01830. YO and YZ were supported as part of the Energy Dissipation to Defect Evolution (EDDE), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under contract number DE-AC05-00OR22725. TS and TT are supported by JSPS KAKENHI Grant Number 19K05338

Mapping strain rate dependence of dislocation-defect interactions by atomistic simulations

Probing the mechanisms of defect–defect interactions at strain rates lower than 10[superscript 6] s[superscript −1] is an unresolved challenge to date to molecular dynamics (MD) techniques. Here we propose an original atomistic approach based on transition state theory and the concept of a strain-dependent effective activation barrier that is capable of simulating the kinetics of dislocation–defect interactions at virtually any strain rate, exemplified within 10[superscript −7] to 10[superscript 7] s[superscript −1]. We apply this approach to the problem of an edge dislocation colliding with a cluster of self-interstitial atoms (SIAs) under shear deformation. Using an activation–relaxation algorithm [Kushima A, et al. (2009) J Chem Phys 130:224504], we uncover a unique strain-rate–dependent trigger mechanism that allows the SIA cluster to be absorbed during the process, leading to dislocation climb. Guided by this finding, we determine the activation barrier of the trigger mechanism as a function of shear strain, and use that in a coarse-graining rate equation formulation for constructing a mechanism map in the phase space of strain rate and temperature. Our predictions of a crossover from a defect recovery at the low strain-rate regime to defect absorption behavior in the high strain-rate regime are validated against our own independent, direct MD simulations at 10[superscript 5] to 10[superscript 7] s[superscript −1]. Implications of the present approach for probing molecular-level mechanisms in strain-rate regimes previously considered inaccessible to atomistic simulations are discussed.United States. Dept. of Energy (Energy Innovation Hub for Modeling and Simulation of Nuclear Reactors Contract DE-AC05-00OR22725