Argonne National Laboratory

Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum

TitleAtomistic and Kinetic Simulations of Radiation Damage in Molybdenum
Publication TypeConference Paper
Year of Publication2012
AuthorsInsepov, Z, Rest, J, Yacout, AM, Ye, B, Yun, D, Kuksin, AY, Norman, GE, Stegailov, VV, Yanilkin, AV
Conference NameMateriasl Research Society (MRS) Proceedings, vol. 1444
Other NumbersANL/MCS-P2073-0312

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.