Molecular Dynamics virtual testing of thermally aged Fe–Cu microstructures obtained from multiscale simulations AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.08.057

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Highlights • We present results from virtual nano-mechanical testing on Cu alloyed α-Fe using Molecular Dynamics (MD) simulations. • We investigate the coarsening behaviour of Cu-rich precipitates during thermal ageing and its effect on the material strength. • Samples are obtained from a multiscale approach coupling kinetic Monte-Carlo (KMC) and Phase-field Method (PFM) simulations. • MD results show the correctness of the multiscale approach, predicting a continuous trend in structure–property correlation. Virtual nano-tensile tests using Molecular Dynamics (MD) simulations are performed in order to predict the change in mechanical strength of Cu-alloyed α-Fe with thermal ageing. A novel sequential multiscale approach is adopted to simulate the microstructure evolution during ageing. In this approach, kinetic Monte-Carlo simulations are used to capture nucleation, growth and early stages of Cu particle coarsening whereas phase-field simulations capture further particle coarsening yielding particle mean radii of above 3 nm in feasible computation times. The MD results show the correctness of this multiscale approach by predicting a continuous trend in structure–property correlation. The yield strengths of the samples are found to decrease with ongoing thermal ageing due to the lack of a priori existing dislocations in the material and the enhanced dislocation nucleation at Fe–Cu interfaces.