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@INPROCEEDINGS{Teijeiro:840350,
      author       = {Teijeiro, C. and Ganesan, H. and Halver, R. and Homberg, W.
                      and Sutmann, G.},
      title        = {{T}owards a {F}lexible {C}ell-based {F}ramework for
                      {P}arallel {S}cale-{B}ridging {S}imulations in {M}aterials
                      {S}cience: a {F}irst {C}ase {S}tudy},
      volume       = {111},
      address      = {Stirlingshire, UK},
      publisher    = {Civil-Comp Press},
      reportid     = {FZJ-2017-07888},
      series       = {Civil-Comp Proceedings},
      pages        = {24},
      year         = {2017},
      comment      = {Proceedings of the Fifth International Conference on
                      Parallel, Distributed, Grid and Cloud Computing for
                      Engineering, P. Iványi, B.H.V. Topping, G. Várady,
                      (Editors), ISBN 978-1-905088-66-9},
      booktitle     = {Proceedings of the Fifth International
                       Conference on Parallel, Distributed,
                       Grid and Cloud Computing for
                       Engineering, P. Iványi, B.H.V.
                       Topping, G. Várady, (Editors), ISBN
                       978-1-905088-66-9},
      abstract     = {The use of different simulation methods in materials
                      science is necessary to provide accurate and efficient
                      solutions for each specific time and length scale: e.g., an
                      accurate description of atom properties requires a high
                      amount of information, but the analysis of microstructures
                      takes higher level descriptions of compounds. Nevertheless,
                      the implementation of scale-bridging techniques requires
                      specific modelling efforts in order to transfer information
                      between different approaches, as well as suitable
                      computational tools that facilitate the connection between
                      simulations. In this aspect, the present work describes the
                      first steps in the development of a parallel cell-based
                      framework for the optimised execution of a wide variety of
                      simulations. The proposed framework acts as a skeleton that
                      defines parallel simulations by using the concepts of
                      domains, cells and components as its central constructs, and
                      also incorporating further functionalities in a modular way
                      (e.g. load balancing algorithms). The correct management of
                      the framework has been tested with a first example, which
                      consist in the coupling of molecular dynamics with Monte
                      Carlo to show the segregation of carbon (C) in a defect bcc
                      iron (Fe) structure. The existing code is connected to the
                      framework to obtain a parallel execution with domain
                      decomposition and load balancing. The test results give a
                      good perspective of the current potential of the simulation
                      framework, and also help to guide the future developments
                      and improvements.},
      month         = {May},
      date          = {2017-05-30},
      organization  = {The Fifth International Conference on
                       Parallel, Distributed, Grid and Cloud
                       Computing for Engineering, Pecs
                       (Hungary), 30 May 2017 - 31 May 2017},
      cin          = {JSC},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511)},
      pid          = {G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)8 / PUB:(DE-HGF)7},
      doi          = {10.4203/ccp.111.24},
      url          = {https://juser.fz-juelich.de/record/840350},
}