Comprehensive study of the processes in H irradiation of the Li and Li-compound surfaces

We performed computer simulations and experiments of processes for the impact of hydrogen (D, T) on lithium and lithium compounds Li₂O, LiOH, and LiH surfaces. The probabilities of retention, reflection, and sputtering were computed in the range of impact energies of 5-100 eV, for various impact angles, and for amorphous and crystalline structures of the target surfaces. An unexpected and distinct dependence of the processes on the impact angle were obtained. The results were computed by molecular dynamics with the REAX bond-order force field, utilizing the Electronegativity Equalization Method, due to the imbalance in electronegativities of the multicomponent surfaces and impact atoms. This approach was partially benchmarked by quantum-classical molecular dynamics. The calculated probabilities are compared with controlled laboratory experimental results using lithium and lithium compound surfaces irradiated by low energy (< 100 eV) H and D ions.