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MM: Fachverband Metall- und Materialphysik

MM 4: Topical Session Designing Innovative Structural Materials and Steels II

MM 4.1: Vortrag

Montag, 22. März 2010, 11:30–11:45, H4

From atoms to materials: one billion atoms with DFT accuracy — •Tobias Kerscher¹, Stefan Müller¹, Gus Hart², and Quinn Snell³ — ¹Universität Erlangen-Nürnberg, Lehrstuhl für Theoretische Physik 2, Staudtstr. 7, 91058 Erlangen, Germany — ²Brigham Young University, Department of Physics and Astronomy, Provo UT 84602, USA — ³Brigham Young University, Computer Science Department, Provo UT 84602, USA

We use an ab-initio-based cluster-expansion Hamiltonian (see e.g. [1]) to bridge the gap in length-scales between atomistic density-functional calculations (∼ 10³ atoms at T=0 K) and macroscopic materials (∼ 10⁹ atoms at T>0 K). To this end, our code UNCLE [2] comprises a weak-scaling parallel Monte-Carlo algorithm, which enables us to perform large-scale simulations with the cluster-expansion’s ab-initio precision. We demonstrate the effectiveness of the algorithm by a simple 2d Ising model, and apply it on the macroscopic scale (∼ 0.3 µm) to the ternary bulk system Ni₄₈Al₅₀ with one billion atomic sites.
Supported by Deutsche Forschungsgemeinschaft
[1] S. Müller, J. Phys.: Condens. Matter 15 (2003), R1429
[2] D. Lerch et al, Modelling Simul. Mater. Sci. Eng. 17 (2009), 055003