作者
Luca Messina, Maylise Nastar, Thomas Garnier, Christophe Domain, Pär Olsson
发表日期
2014/9/1
期刊
Physical Review B
卷号
90
期号
10
页码范围
104203
出版商
American Physical Society
简介
Defect-driven diffusion of impurities is the major phenomenon leading to formation of embrittling nanoscopic precipitates in irradiated reactor pressure vessel (RPV) steels. Diffusion depends strongly on the kinetic correlations that may lead to flux coupling between solute atoms and point defects. In this work, flux coupling phenomena such as solute drag by vacancies and radiation-induced segregation at defect sinks are systematically investigated for six bcc iron-based dilute binary alloys, containing Cr, Cu, Mn, Ni, P, and Si impurities, respectively. First, solute-vacancy interactions and migration energies are obtained by means of ab initio calculations; subsequently, self-consistent mean field theory is employed in order to determine the exact Onsager matrix of the alloys. This innovative multiscale approach provides a more complete treatment of the solute-defect interaction than previous multifrequency models …
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