TY - GEN
T1 - Atomistic and kinetic simulations of radiation damage in molybdenum
AU - Insepov, Zeke
AU - Rest, Jeffrey
AU - Yacout, Abdellatif M.
AU - Ye, Bei
AU - Yun, Di
AU - Kuksin, Alexey Y.
AU - Norman, Genri E.
AU - Stegailov, Vladimir V.
AU - Yanilkin, Alexey V.
PY - 2012
Y1 - 2012
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/84875497444
U2 - 10.1557/opl.2012.1478
DO - 10.1557/opl.2012.1478
M3 - 会议稿件
AN - SCOPUS:84875497444
SN - 9781605114217
T3 - Materials Research Society Symposium Proceedings
SP - 15
EP - 21
BT - Actinides and Nuclear Energy Materials
T2 - 2012 MRS Spring Meeting
Y2 - 9 April 2012 through 13 April 2012
ER -