Investigating Spinodal Decomposition and Coarsening using Massively Parallel Kinetic Metropolis Lattice Monte-Carlo Simulations


Investigating Spinodal Decomposition and Coarsening using Massively Parallel Kinetic Metropolis Lattice Monte-Carlo Simulations

Kelling, J.; Heinig, K. H.; Gemming, S.

Nano-structured materials are important for many applications, including energy technologies. The desired structures can be created using bottom-up processes, which utilize self-assembling. By way of spinodal decomposition of a metastable phase, like SiOx into Si and SiO2, sponge-like networks of nanowires can be obtained. Understanding the coarsening kinetics of spinodal structures is crucial not only for bottom-up production, but also helps to increase the life-time of components like porous matrices in fuel cells, where suppression of coarsening has a huge economic impact.

Two theories on coarsening of spinodal structures exist: one assuming diffusion through the bulk [1], the other along interfaces [2]. Since orders of magnitude in both space and time have to be covered by simulations, numerical studies are quite demanding. Nevertheless, simulations are essential in studying systems containing size-inhomogeneities in initial nano-structures, where strongly accelerated coarsening is observed.

Here, a multi-GPU Kinetic Metropolis Lattice Monte-Carlo implementation, capable of atomistic simulations of phase-separation and coarsening at spatio-temporal experimental scales (billions of particles over millions of time-steps) is presented while laying focus on the above-mentioned applications.

[1] A. Chakrabarti, R. Toral, J.D. Gunton, Phys. Rev. B 39(7) 4386 (1989) suggesting a modified Lifschitz-Slyozov law: I.M. Lifshitz, V.V. Slyozov, J. Phys. Chem. Solids 19(1-2), 35-50 (1961)
[2] W.W. Mullins, J. Appl. Phys. 28(3), 333-339 (1957)

Keywords: Nano Structures; GPGPU; Supercomputing; Statistical Physics

  • Lecture (Conference)
    Conference of the Middle European Cooperation in Statistical Physics, 23.-25.03.2015, Esztergom, Hungary

Permalink: https://www.hzdr.de/publications/Publ-21768
Publ.-Id: 21768