Atomistic and kinetic simulations of radiation damage in molybdenum

Zeke Insepov, Jeffrey Rest, Abdellatif M. Yacout, Bei Ye, Di Yun, Alexey Y. Kuksin, Genri E. Norman, Vladimir V. Stegailov, Alexey V. Yanilkin

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

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.

Original languageEnglish
Title of host publicationActinides and Nuclear Energy Materials
Pages15-21
Number of pages7
DOIs
Publication statusPublished - Dec 1 2012
Event2012 MRS Spring Meeting - San Francisco, CA, United States
Duration: Apr 9 2012Apr 13 2012

Publication series

NameMaterials Research Society Symposium Proceedings
Volume1444
ISSN (Print)0272-9172

Other

Other2012 MRS Spring Meeting
CountryUnited States
CitySan Francisco, CA
Period4/9/124/13/12

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ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Insepov, Z., Rest, J., Yacout, A. M., Ye, B., Yun, D., Kuksin, A. Y., Norman, G. E., Stegailov, V. V., & Yanilkin, A. V. (2012). Atomistic and kinetic simulations of radiation damage in molybdenum. In Actinides and Nuclear Energy Materials (pp. 15-21). (Materials Research Society Symposium Proceedings; Vol. 1444). https://doi.org/10.1557/opl.2012.1478