Investigating Helium-Induced Thermal Conductivity Degradation in Fusion-Relevant Copper: A Molecular Dynamics Approach.

Copper alloys are critical heat sink materials for fusion reactor divertors due to their high thermal conductivity (TC) and strength, yet their performance under extreme particle bombardment and heat fluxes in future tokamaks requires enhancement. While neutron-induced transmutation helium affects the properties of copper, the atomistic mechanisms linking helium bubble size to thermal transport remain unclear. This study employs non-equilibrium molecular dynamics (NEMD) simulations to isolate the effect of bubble diameter (10, 20, 30, 40 Å) on TC in copper, maintaining a constant He-to-vacancy ratio of 2.5. Results demonstrate that larger bubbles significantly impair TC. This reduction correlates with increased Kapitza thermal resistance and pronounced lattice distortion from outward helium diffusion, intensifying phonon scattering. Phonon density of states (PDOS) analysis reveals diminished low-frequency peaks and an elevated high-frequency peak for bubbles >30 Å, confirming phonon confinement and localized vibrational modes. The PDOS overlap factor decreases with bubble size, directly linking microstructural evolution to thermal resistance. These findings elucidate the size-dependent mechanisms of helium bubble impacts on thermal transport in copper divertor materials.