Derivation of Kinetic Coefficients by Atomistic Methods for Studying Defect Behavior in Mo

TitleDerivation of Kinetic Coefficients by Atomistic Methods for Studying Defect Behavior in Mo
Publication TypeConference Paper
Year of Publication2011
AuthorsInsepov, Z, Rest, J, Yacout, AM
Conference NameJournal of Nuclear Materials
Date Published08/2011
Other NumbersANL/MCS-P1848-0211
Abstract

A new multiscale concept is formulated based on coupling ab initio and atomistic molecular dynamics simulations with kinetic mesoscale models. The parameters of the atomistic and kinetic models are obtained from ab initio density-functional theory calculations, and the results are then compared with results from models based on kinetic rate theory. The evolution of a system containing self-interstitial atoms (SIAs) and vacancies in crystalline molybdenum is investigated. Fundamental radiation enhanced defect processes are studied, namely, the formation of di-SIAs and recombination of defects. The effects of temperature and defect concentrations on the reaction rates are also studied. This new approach can validate both the kinetic mechanisms and the appropriate kinetic coefficients, offering the potential to significantly reduce the uncertainty of the kinetic methodology and providing a powerful predictive tool for simulating irradiation behavior of nuclear materials.

URLhttp://http://www.sciencedirect.com/science/article/pii/S0022311511007951
PDFhttp://www.mcs.anl.gov/papers/P1848.pdf