Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum

Z Insepov and J Rest and AM Yacout and B Ye and D Yun and AY Kuksin and GE Norman and VV Stegailov and AV Yanilkin, ACTINIDES AND NUCLEAR ENERGY MATERIALS, 1444, 15-21 (2012).

DOI: 10.1557/opl.2012.1478

A new Mo potential, developed recently by using an ab initio quantum mechanics theory, 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.

Return to Publications page