MC/MD coupling for scale bridging simulations of solute segregation in solids: An application study
H. Ganesan, C. Begau, G. Sutmann.
Communications in Computer and Information Science, 889, 112-127, (2018)
A parallel hybrid Monte Carlo/Molecular Dynamics coupledframework has been developed to overcome the time scale limitationin simulations of segregation of interstitial atoms in solids. Simulationswere performed using the proposed coupling approach to demonstrateits potential to model carbon segregation in ferritic steels with a singledislocation. Many simulations were carried out for different backgroundcarbon concentrations. This paper is a first step towards understandingthe effect of segregation of interstitial atoms in solids and its influenceon dislocation mobility in external fields. To this end, we carried outMD simulations, where shear forces were applied to mechanically drivescrew dislocation on configurations with segregated carbon atoms. Theresults are compared with a reference system containing homogeneouslydistributed carbon atoms where the influence of segregated carbon ondislocation mobility could be observed. Simulation results gave quali-tative evidence that the local concentration of interstitial solutes likecarbon provides a significant pinning effect for the dislocation.
Keyword(s): Solute segregation; Parallelization; Cottrell atmospheres