Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum
|Title||Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum|
|Publication Type||Conference Paper|
|Year of Publication||2012|
|Authors||Insepov, Z, Rest, J, Yacout, AM, Ye, B, Yun, D, Kuksin, AY, Norman, GE, Stegailov, VV, Yanilkin, AV|
|Conference Name||Materiasl Research Society (MRS) Proceedings, vol. 1444|
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.