Radiation Defects by Xe Ion Implantation and Self-Interstitial Clusters Evolution in Molybdenum

TitleRadiation Defects by Xe Ion Implantation and Self-Interstitial Clusters Evolution in Molybdenum
Publication TypeJournal Article
Year of Publication2010
AuthorsStarikov, SV, Insepov, Z, Rest, J
JournalPhysical Review B
Date Published09/2010
Other NumbersANL/MCS-P1788-0810
Abstract

The formation of interstitial atom clusters in Mo lattice due to a high energy Xe+ ion bombardment was investigated using ab-initio and classical molecular dynamic simulations. By using a force-matching method, a new interatomic potential for pure Mo and a mixture of Mo and Xe atoms was developed. A defect self-organization after Xe bombardment was observed. Ab-initio calculations of formation energies of di-interstitials confirmed the general consequences of molecular dynamics. Defect clusters are readily formed at temperatures up to 2200 K. The more stable forms of clusters demonstrated 1D diffusion mechanism with very high diffusion coefficient. In the contrary, the vacancies have a diffusion coefficient of a few orders of magnitude lower than that of SIA clusters and do not evolve during the time of simulation.

PDFhttp://www.mcs.anl.gov/papers/P1788.pdf