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cond-mat.mtrl-sci2026
Multiscale modelling of diffusion and retention of hydrogen in multi-occupancy traps in irradiated bcc metals
Daniel Mason, Sanjeet Kaur, Samanyu Tirumala +3
We use molecular dynamics simulations to directly compute the effective diffusivity of hydrogen gas atoms in homogeneous distributions of monovacancies in tungsten and vanadium, an…
cond-mat.mtrl-sci2026
Thermodynamics and dynamics of non-compact prismatic dislocation loops simulated using a machine-learning model
Sho Hayakawa, Sergei L. Dudarev, Max Boleininger
We explore how the thermodynamic properties and dynamics of a self-interstitial prismatic dislocation loop are affected by microscopic-scale variations in its geometric configurati…