Range parameters of gold ions in boron calculated With a first-principles potential

Abstract

Interatomic potential for the Au-B system have been calculated with density-functional theory (DFT) in order to clarify the origins of discrepancies between available experimental data and the values predicted by Ziegler, Biersack and Littmark (ZBL) theory for range parameters of heavy ions in light targets at energies of about 1-1000 keV. Relativistic effects were taken into account in the evaluations of the potential. Range parameters have been obtained within the framework of the standard transport theory. Good agreement between the calculated projected range and the available experimental data gives use in the range-projection equations the nuclear stopping power, determined with the DFT potential, and the velocity-proportional electronic stopping powers by Lindhard, Scharff and S c h i 0 t t (LSS). Considerable improvement has also been achieved in the description of the projected range straggling. It is concluded that correlations between the nuclear and electronic energy losses can be neglected in the studied energy range.