TY - GEN
T1 - Multi-scale modeling of interstitial dislocation loop growth in irradiated materials
AU - Ye, Bei
AU - Yun, Di
AU - Insepov, Zeke
AU - Rest, Jeffrey
PY - 2012/12/1
Y1 - 2012/12/1
N2 - In order to reduce the inherent uncertainty in kinetic theory models and promote their transition to become predictive methodologies, a multi-scale modeling approach is proposed and demonstrated in this work. KiValues of key materials properties such as point defect (vacancy and interstitial) migration enthalpies, as well as kinetic factors, such as dimer formation and defect recombination coefficients and self-interstitial atom - interstitial loop reaction rates, were obtained by ab initio/molecular dynamics calculations. A rate theory model was used to interpret the evolution of dislocation loops in irradiated molybdenum. Calculations of the dose dependence of average loop diameter were performed and compared to experimental measurements obtained from irradiations with high-energy electrons. The comparison demonstrates reasonable agreement between model-predicted and experiment-measured data.
AB - In order to reduce the inherent uncertainty in kinetic theory models and promote their transition to become predictive methodologies, a multi-scale modeling approach is proposed and demonstrated in this work. KiValues of key materials properties such as point defect (vacancy and interstitial) migration enthalpies, as well as kinetic factors, such as dimer formation and defect recombination coefficients and self-interstitial atom - interstitial loop reaction rates, were obtained by ab initio/molecular dynamics calculations. A rate theory model was used to interpret the evolution of dislocation loops in irradiated molybdenum. Calculations of the dose dependence of average loop diameter were performed and compared to experimental measurements obtained from irradiations with high-energy electrons. The comparison demonstrates reasonable agreement between model-predicted and experiment-measured data.
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U2 - 10.1557/opl.2012.1059
DO - 10.1557/opl.2012.1059
M3 - Conference contribution
AN - SCOPUS:84875483835
SN - 9781605114217
T3 - Materials Research Society Symposium Proceedings
SP - 37
EP - 42
BT - Actinides and Nuclear Energy Materials
T2 - 2012 MRS Spring Meeting
Y2 - 9 April 2012 through 13 April 2012
ER -