Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum
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Date
2012-04
Authors
Rest, J.
Yacout, A. M.
Ye, B.
Yun, D.
Kuksin, A. Y.
Norman, G. E.
Stegailov, V. V.
Yanilkin, A. V.
Insepov, Z.
Journal Title
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Volume Title
Publisher
2012 MRS Spring Meeting
Abstract
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.
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Citation
Insepov, Z., Rest, J., Yacout, A. M., Ye, B., Yun, D., Kuksin, A. Y., ... Yanilkin, A. V. (2012). Atomistic and kinetic simulations of radiation damage in molybdenum. In Actinides and Nuclear Energy Materials (Vol. 1444, pp. 15-21) https://doi.org/10.1557/opl.2012.1478