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Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum

  • Zeke Insepov (a1), Jeffrey Rest (a1), Abdellatif M. Yacout (a1), Bei Ye (a1), Di Yun (a1), Alexey Y Kuksin (a2), Genri E Norman (a2), Vladimir V Stegailov (a2) and Alexey V Yanilkin (a2)...

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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Keywords

Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum

  • Zeke Insepov (a1), Jeffrey Rest (a1), Abdellatif M. Yacout (a1), Bei Ye (a1), Di Yun (a1), Alexey Y Kuksin (a2), Genri E Norman (a2), Vladimir V Stegailov (a2) and Alexey V Yanilkin (a2)...

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