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Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum

Published online by Cambridge University Press:  26 September 2012

Zeke Insepov
Affiliation:
Argonne National Laboratory, Argonne, Illinois, USA
Jeffrey Rest
Affiliation:
Argonne National Laboratory, Argonne, Illinois, USA
Abdellatif M. Yacout
Affiliation:
Argonne National Laboratory, Argonne, Illinois, USA
Bei Ye
Affiliation:
Argonne National Laboratory, Argonne, Illinois, USA
Di Yun
Affiliation:
Argonne National Laboratory, Argonne, Illinois, USA
Alexey Y Kuksin
Affiliation:
Joint Institute for High Temperatures, Moscow, Russian Federation
Genri E Norman
Affiliation:
Joint Institute for High Temperatures, Moscow, Russian Federation
Vladimir V Stegailov
Affiliation:
Joint Institute for High Temperatures, Moscow, Russian Federation
Alexey V Yanilkin
Affiliation:
Joint Institute for High Temperatures, Moscow, Russian Federation
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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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Copyright
Copyright © Materials Research Society 2012. This is a work of the U.S. Government and is not subject to copyright protection in the United States.

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