Z. Insepov, J. Rest, A. M. Yacout, B. Ye, D. Yun, A. Y. Kuksin, G. E. Norman, V. V. Stegailov, A. V. Yanilkin, "Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum," Preprint ANL/MCS-P2073-0312, March 2012. [pdf]
An ab initio quantum mechanics theory was applied to develop a new interatomic potential for Mo. The new potential was used to study formation and time evolution of radiation defects, such as self-interstitial atoms (SIAs), vacancies, and small clusters of SIAs, using molecular dynamics (MD). MD models were developed for calculation of the diffusion coefficients of vacancies, self-interstitials, and small dislocation loops containing 2 to 37 SIAs; and the rate constants were calculated. Interactions of small SIA loops with SIAs were simulated. The results show that rotation of SIA from one <111> to another equivalent direction is an important mechanism that significantly contributes to kinetic coefficients.