Modeling of the nanostructural defects by implementation of molecular static method for heterogeneous hardware architectures
Łukasz Rauch
, Daniel Bachniak
AGH University of Science and Technology, Mickiewicza 30, 30-059 Kraków, Poland.
DOI:
https://doi.org/10.7494/cmms.2013.1.0405
Abstract:
Dynamic development of heterogeneous hardware architectures and the increasing range of their practical applications in recent years influenced not only visualization procedures but also design and implementation of algorithms used in numerical simulations. This paper presents a part of the work on creation of multiscale approach focused on simulations of nanostructural defects in metallic materials. Two aspects are analysed within the paper i.e. qualitative (reliable simulation of interactions between nano particles on the basis of Lenard-Jones and Sutton-Chen potentials) and quantitative (comparison of performance and scalability for different devices). The results obtained for both aspects are presented in the paper and discussed in details.
Cite as:
Rauch, Ł., & Bachniak, D. (2013). Modeling of the nanostructural defects by implementation of molecular static method for heterogeneous hardware architectures. Computer Methods in Materials Science, 13(1), 16 – 21. https://doi.org/10.7494/cmms.2013.1.0405
Article (PDF):
Keywords:
Nanostructural defects, Molecural static, OpenCL
References:
Brodtkorb, A.R., Dyken, C., Hagen, T.R., Hjelmervik, J.M., Storaasli, O.O., 2010, State-of-the-art in heterogeneous computing, Scientific Programming, 18, 1-33.
Elizondo, A., 2007, Horizontal Coupling in Continuum Atomistics, PhD thesis, Technischen Universitat Kaiserslautern.
Mishin, Y., Farkas, D., Mehl, M.J., Papaconstantoopoulos, D.A., 1999, Interatomic potentials for monoatomic metals form experimental data and ab-inito calculations, Physical Review B, 59, 3393-3407.
Lennard-Jones, J. E., 1924, On the Determination of Molecular Fields, Proc. R. Soc. Lond. A, 106, 463–477.
Liu, W.K., Karpov, E.G., Park, H.S., 2006, Nano Mechanics and Materials: Theory Multiscale Methods and Applications, J. Wiley & Sons, Chichester, England.
Liu W.K., Karpov E.G., Zhang S., Park H.S., 2004, An introduction to computational nanomechanics and materials, Computer Methods in Applied Mechanics and Engineering, 193, 1529-1578.
Murugesan, S., 2008, Harnessing Green IT: Principle and Practices, IT Professional, 10, 24-33.
Rauch, L., Bzowski, K., Rodzaj, A., 2011, OpenCL implementation of Cellular Automata Finite Element (CAFE) method, Parallel Processing and Applied Mathematics, Lecture Notes in Computer Science, 381-390.
Sunyk, R. Steinmann, P., 2002, On higher gradients in continuumatomistic modeling, International Journal of Solids and Structures, 40, 6877-6896.
Sutton, A. P., Chen, J., 1990, Long-range Finnis-Sinclair potential, Philosophical Magazine Letters, 61, 139-146.