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    188宝金博页面版: Simulating functional magnetic materials on supercomputers

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    内容提示： 7 SCIENTIFIC HIGHLIGHT OF THE MONTH:”Simulatingfunctional magnetic materials on supercomputers”Simulating functional magnetic materials on supercomputersMarkus E. Gruner and Peter EntelPhysics Department and Center for Nanointegration CENIDEUniversity of Duisburg-Essen, Duisburg Campus, 47048 Duisburg, GermanyAbstractThe recent passing of the petaflop/s landmark by the Roadrunner project at the LosAlamos National Laboratory marks the preliminary peak of an impressive world-wide devel-opment in the high-p...

    文档格式：PDF | 页数：48 | 浏览次数：32 | 上传日期：2016-03-24 10:24:27 | 文档星级：
    7 SCIENTIFIC HIGHLIGHT OF THE MONTH:”Simulatingfunctional magnetic materials on supercomputers”Simulating functional magnetic materials on supercomputersMarkus E. Gruner and Peter EntelPhysics Department and Center for Nanointegration CENIDEUniversity of Duisburg-Essen, Duisburg Campus, 47048 Duisburg, GermanyAbstractThe recent passing of the petaflop/s landmark by the Roadrunner project at the LosAlamos National Laboratory marks the preliminary peak of an impressive world-wide devel-opment in the high-performance scientific computing sector. Also purely academic state-of-the-art supercomputers as the IBM Blue Gene/P at Forschungszentrum Jülich allow nowa-days to investigate large systems of the order of 10 3 spin polarized transition metal atoms bymeans of density functional theory. Three applications will be presented where large scaleab initio calculations contribute to the understanding of key properties emerging from aclose interrelation between structure and magnetism. The first two examples discuss the sizedependent evolution of equilibrium structural motifs in elementary iron and binary Fe-Ptand Co-Pt transition metal nanoparticles, which are currently discussed as promising can-didates for ultra-high-density magnetic data-storage media. However, the preference formultiply twinned morphologies at smaller cluster sizes counteracts the formation of a single-crystalline L1 0 phase which alone provides the required hard magnetic properties. The thirdapplication is concerned with the magnetic shape memory effect in the Ni-Mn-Ga Heusleralloy, which is a technologically relevant candidate for magneto-mechanical actuators andsensors. In this material strains of up to 10% can be induced by external magnetic fields bythe field-induced shifting of martensitic twin boundaries, requiring an extremely high mobil-ity of the martensitic twin boundaries, but also the selection of the appropriate martensiticstructure from the rich phase diagram.1 IntroductionNot at last due to the increasing trend towards miniaturization of everyday-life goods, smartmaterials tend to play an increasingly important role for technological applications. A specificgroup of smart materials are functional magnetic materials, where in the widest sense of thedefinition the magnetic properties decide over the functional applications. In many cases thedesired functional magnetic properties of these materials are connected with a specific structuralconformation relying on the absence and sometimes also the presence of structural defects (for36

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