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Influence of free surfaces on microstructure evolution of radiation damage in Fe from molecular dynamics and object kinetic Monte Carlo calculations
Author(s) -
Aliaga Maria J.,
Dopico Ignacio,
MartinBragado Ignacio,
Caturla Maria J.
Publication year - 2016
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201600158
Subject(s) - kinetic monte carlo , molecular dynamics , radiation damage , monte carlo method , materials science , microstructure , kinetic energy , molecular physics , chemical physics , cascade , spheres , irradiation , ab initio , ion , radiation , chemistry , computational chemistry , physics , composite material , optics , nuclear physics , statistics , mathematics , chromatography , astronomy , organic chemistry , quantum mechanics
The influence of surfaces on the evolution of damage of irradiated Fe is studied using object kinetic Monte Carlo with input from molecular dynamics simulations and ab initio calculations. Two effects are analysed: the influence of traps and the initial distribution of damage in the cascade. These simulations show that for a trap concentration of around 100 appm, there are no significant differences between defect concentrations in bulk and thin films. However, the initial distribution of defects plays an important role not only on total defect concentration but also on defect type, for the model used in this study. Damage produced by a 100 keV Fe ion impinging a Fe thin film. Blue (dark) spheres are self‐interstitials, red (light) spheres are vacancies.