Concurrent atomistic and continuum simulation of bi-crystal strontium titanate with tilt grain boundary

Proceedings. Mathematical, Physical, and Engineering Sciences
Shengfeng Yang, Youping Chen

Abstract

In this paper, we present the development of a concurrent atomistic-continuum (CAC) methodology for simulation of the grain boundary (GB) structures and their interaction with other defects in ionic materials. Simulation results show that the CAC simulation allows a smooth passage of cracks through the atomistic-continuum interface without the need for additional constitutive rules or special numerical treatment; both the atomic-scale structures and the energies of the four different [001] tilt GBs in bi-crystal strontium titanate obtained by CAC compare well with those obtained by existing experiments and density function theory calculations. Although 98.4% of the degrees of freedom of the simulated atomistic system have been eliminated in a coarsely meshed finite-element region, the CAC results, including the stress-strain responses, the GB-crack interaction mechanisms and the effect of the interaction on the fracture strength, are comparable with that of all-atom molecular dynamics simulation results. In addition, CAC simulation results show that the GB-crack interaction has a significant effect on the fracture behaviour of bi-crystal strontium titanate; not only the misorientation angle but also the atomic-level details of ...Continue Reading

References

Feb 14, 2006·The Journal of Chemical Physics·Youping Chen
Jul 11, 2006·The Journal of Chemical Physics·Christopher J Fennell, J Daniel Gezelter
Apr 10, 2009·The Journal of Chemical Physics·Youping Chen

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