Material Migration and Material Mixing meeting - EFDA PWI Task 材料的迁移与材料混合会议- EFDA PWI任务.pptVIP

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Material Migration and Material Mixing meeting - EFDA PWI Task 材料的迁移与材料混合会议- EFDA PWI任务.ppt

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Material Migration and Material Mixing meeting - EFDA PWI Task 材料的迁移与材料混合会议- EFDA PWI任务

Development of analytical bond-order potentials for the Be-C-W-H system C. Bj?rkas, N. Juslin, K. V?rtler, H. Timkó, K. Nordlund Department of Physics, University of Helsinki K. Henriksson Department of Chemistry, University of Helsinki P. Erhart Lawrence Livermore National Laboratory, Livermore, USA Joint TFE-SEWG - Material Migration and Material Mixing meeting Motivation We all want to understand what is going on in a fusion reactor Erosion, redeposition, formation of mixed materials, ... Ideally we would be able to test every possible situation that could occur But, experiments are timely and difficult The interesting phenomena take place at the atom-level and at very small time scales Hence, they are hardly accessible to experiments Therefore Molecular Dynamics (MD) can be used MD Approximations: Atoms treated as objects with no internal structure No electronic structure calculations done May include electronic stopping and electron-phonon coupling as friction Potentials Only with a reliable interatomic potential can we model things correctly A potential must at least be able to reproduce: Ground state properties and non-equilibrium processes such as different phases, melting point, defect structures and energetics, ... Otherwise we dont know what will happen: Potentials To model plasma-wall interactions, we need potentials for the Be-C-W-H system W-W, W-H, C-C and H-C made earlier [Brenner PRB 42 (1990) 9458 and Juslin et al. JAP 98 (2005) 123520]? Now we develop Be-C, Be-Be, Be-H and Be-W Potentials Many different forms of potentials exist Simple pair potentials, EAM, MEAM, BOP We chose the BOP formalism It is based on Linus Paulings bond order concept It can describe: The angular dependency of covalent bonds Breaking of bonds It has successfully been applied to many systems e.g. Si, C, SiC, W, Pt, Zn, ZnO, GaAs, GaN, Fe, ... BOP: Formalism BOP: Formalism BOP: Construction There are all in all 11 parameters that must be specified Constructing a p