Abstract
In the presented work, the molecular dynamics simulation and thermal conductivity mechanism of implantation of beta Ga 2 O 3 structure with hydrogen and helium ions with energy 100 eV were analyzed. The mechanism of the initial formation stages of gas-atom-gas clustering in the β-Ga 2 O 3 structure by proton and helium implantation was simulated using the LAMMPS package. The thermal conductivity is anisotropic in the crystal structure, and varies depending on the crystal orientation, with the highest conductivity observed along the k(001) direction. • Molecular dynamics simulation of β-Ga 2 O 3 under ion irradiation. • Anisotropic thermal conductivity with maximum along the [001] direction. • Direct observation of ion-to-molecule transition at 137.1 fs and 158.9 fs.