New insight into the diffusion of hydrogen and helium atoms in tungsten

Abstract

Based on the in-detail tracking of the movements of atoms in a large number of molecular dynamics simulation boxes, we find that the diffusion of H and He atoms in single-crystal W is composed of non-Markovian jumps. The waiting time distribution of the triggering of jumps is not the usually recognized exponential distribution, but a temperature-dependent power-law distribution. The power-law distribution of the waiting time may lead to clear ergodicity-breaking diffusion, a phenomenon that has formerly been reported to only occur in complex systems such as living biological cells or soft matter. The present finding provides an insightful new view for the analysis and simulation of the puzzling H/He behaviors in W that are observed in experiments. Our findings will inspire reconsiderations on how to bridge the multiscale theoretical predictions with experimental observations, not only for H/He in W but also for H/He in other materials.

References in corpus (8)

• Random Time-Scale Invariant Diffusion and Transport Coefficients
• Anomalous diffusion and ergodicity breaking in heterogeneous diffusion processes
• Stochastic Ergodicity Breaking: a Random Walk Approach
• Nonergodic Subdiffusion from Brownian Motion in an Inhomogeneous Medium
• Inequivalence of time and ensemble averages in ergodic systems: exponential versus power-law relaxation in confinement
• Non-ergodicity, fluctuations, and criticality in heterogeneous diffusion processes
• Molecular dynamics simulations with many-body potentials on multiple GPUs - the implementation, package and performance
• An accurate scheme to solve cluster dynamics equations using a Fokker-Planck approach