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Materials Modelling The research activities of the Materials Modelling Division are directed towards the investigation of materials properties and processing by atomic scale computer simulations. Materials of interest include functional nanoparticles, ferroelectrics, transparent and organic semiconductors as well as nanostructured metals. We are combining a variety of methods depending on time and length scales involved in the corresponding problem. Quantum mechanical calculations based on density functional theory are used for electronic structure calculations. Large-scale molecular dynamics with analytical interatomic potentials are the method of choice for studying kinetic processes and plastic deformation. Kinetic lattice Monte-Carlo simulations are extensively used for simulations of diffusional and transport processes on long time scales. The group is operating two parallel PC-clusters and has access to the Hessian High Performance Computers in Frankfurt and Darmstadt. The current research areas are: • Structure and mobility of point defects in transparent conducting oxides and ferroelectrics • Thermodynamic and kinetic properties of functional nanoparticles • Charge carrier transport in organic light-emitting devices • Mechanical properties of nanocrystalline materials • Development of reactive interatomic potentials for compound systems Besides the mandatory teaching of an undergraduate course the Materials Modelling Division is currently offering a 2-semester course on atomic scale methods for materials simulations and is contributing to the practical course. In 2006 Paul Erhart graduated as first PhD-student of the Materials Modelling division. He was awarded with the Graduate Student Award Gold Medal at the MRS 2006 Fall Meeting in Boston and now has joined Lawrence Livermore Lab as a postdoctoral fellow. Staff Members Head Dr. Karsten Albe, Assistant Professor PhD Students Dipl.-.Ing. Michael Müller Dipl.-.Ing. Paul Erhart Diploma Students Johan Pohl Peter Agoston Technical Personnel Andreas Hönl (Trainee) Dennis Ratley (apprentice) Kathleen Feustel (apprentice) Secretary Renate Hernichel - 52 -
Guest Scientist Research Projects Prof. Kai Nordlund, PhD; University of Helsinki, Finland Niklas Juslin, MSc; University of Helsinki, Finland Tommi Järvi, MSc; University of Helsinki, Finland Petra Träskelin, MSc; University of Helsinki, Finland Eero Kesälä; University of Helsinki, Finland Atomistic computer simulations of defects and their mobility in metal-oxides (DFG-SFB 595, Project C2, 2003-2006 ) Atomistic modelling of metal oxide and -carbide nanoscale systems (DAAD, PPP Finland, 2003-2006) Polymeric nitrogen (DFG, Al 578-3, 2005-2007) Plasticity of nanocrystalline metals and alloys, (DFG FOR 714, 2006 – 2009) Metallic nanoglasses (DFG Al 578-6, 2006 – 2007) Publications Zhao, S.J.; Albe, K.; Hahn, H.; Grain size dependence of the bulk modulus of nanocrystalline nickel, Scripta Mat. 55 (2006) 473-476) Erhart, P.; Juslin, N.; Goy, K.; Nordlund, R.; Müller, M.; Albe, K.; Analytic bond-order potential for atomistic simulations of zinc oxide, J. Phys. Cond. Matter 18 (2006) 8565- 6605 Erhart, P.; Albe, K.; Diffusion of zinc vacancies and interstitials in zinc oxide, Appl. Phys. Lett. 88 (2006) 201918 Erhart, P.; Albe, K.; Klein, A.: First-principles study of intrinsic point defects in Zn0: Role of band structure, volume relaxation and finite size effects, Phys. Rev. B 73 (2006) 205203 Erhart, P.; Albe, K.; First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide, Phys.Rev.B 73 (2006) 115207 Jin, Z.-H.; Gumbsch, P.; Ma, E.; Albe, K.; Lu, K.; Hahn, H.; Gleiter, The interaction mechanism of screw dislocations with coherent twin boundaries in different face-centred cubic metals, Scripta Mat., 54 (6) (2006) 1163-1168 - 53 -
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ANNUAL REPORT 2 0 0 6 FACULTY OF MA
Page 4 and 5: Annual Report 2006 Faculty 11 Mater
Page 6 and 7: Preface The year 2006 of the Depart
Page 8 and 9: difference of numerical and analyti
Page 10 and 11: Institute of Materials Science Phys
Page 12 and 13: Research Projects Bulk Amorphous Al
Page 14 and 15: el Dsoki, C.; Landersheim, V. ; Kau
Page 16 and 17: Das, J.; Kim, K. B.; Xu, W.; Wei, B
Page 18 and 19: Staff Members Head Prof. Dr. Jürge
Page 20 and 21: Zhou L.; Rixecker G.; Aldinger F.;
Page 22 and 23: concerned with the synthesis and ch
Page 24 and 25: Publications Fleissner, A.; Schmid,
Page 26 and 27: • Surface analysis The UHV-surfac
Page 28 and 29: T. Mayer, U. Weiler, E. Mankel and
Page 30 and 31: Thin films The Thin Film division w
Page 32 and 33: Berky, W.; Gottschalk, S.; Elliman,
Page 34 and 35: Guest Scientists Research Projects
Page 36 and 37: Hesse, S.; Zimmermann, J.; von Segg
Page 38 and 39: Structure Research The research in
Page 40 and 41: Research Projects Functional Advanc
Page 42 and 43: Dincer, I.; Elerman, Y.; Elmali, A;
Page 44 and 45: hexakis(imidazole)nickel(II)bis(for
Page 46 and 47: Chemical Analytics The chemical ana
Page 48 and 49: Collaborations The above mentioned
Page 50 and 51: Hoffmann, P.; Non-Invasive Identifi
Page 52 and 53: Ferroelectrics For this class of ma
Page 56 and 57: Materials for Renewable Energies In
Page 58 and 59: Joint Research Laboratory Nanomater
Page 60 and 61: Collaborative Research Center (SFB)
Page 62 and 63: B7 P.I.: Prof. H. v. Seggern / Dr.
Page 64 and 65: The glass transition temperature (T
Page 66 and 67: transition allows to investigate at
Page 68 and 69: Relative density 1.00 0.95 0.90 0.8
Page 70 and 71: Fig. 2 shows the time dependencies
Page 72 and 73: Dielectric interface trap engineeri
Page 74 and 75: ∆V C q th eff 12 −2 p ( VGS = 0
Page 76 and 77: Fig. 3: Schematic of the photovolta
Page 78 and 79: synthesis and analysis of interface
Page 80 and 81: Fig. 2: Resistivity vs temperature
Page 82 and 83: Fig. 2: X-ray appearance near-edge
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Page 86 and 87: Texture investigations and field em
Page 88 and 89: screening effects. Gold coating of
Page 90 and 91: Figure 2 shows a selected region of
Page 92 and 93: The spectrum shows that apart from
Page 94 and 95: The effect of crystallinity on the
Page 96 and 97: Electrochemical investigation and c
Page 98 and 99: This phenomenon can be understood c
Page 100 and 101: ∆ = 0 − exhibiting dominance of
Page 102 and 103: constituents. The requirement of va
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In order to assess the influence of
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In this study, we have therefore de
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Fig. 1: Proposed models for a) Pt,
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Synthesis of oxide-polymer nanocomp
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Diploma Theses Böhme, Mario; Herst
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Sperling, Sebastian; Untersuchungen
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Institute of Applied Geosiences Phy
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Research Projects Geomorphology and
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Engineering Geology Engineering Geo
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Investigation of a Doline in NE-Hes
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Applied Sedimentology Sedimentary r
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econstruction.(Diploma thesis in co
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Darmstadt University of Technology
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Geomaterials Science Geomaterial Sc
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Gregori, G.; Kleebe H.-J.; Sorarù,
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Hessische Industriemüll GmbH). Due
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Technical Personnel Josef Kolb, Dip
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Research Projects Environmental sca
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Fig. 1: Aerial photo of the Lake Li
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Lithological Map of the Japanese Ar
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tower stripping, and therefore much
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Diffusion and reaction in micro- an
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Rift dynamics, uplift and climate c
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Geology, land use change and erosio
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nearly half a century has been perf
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The Effect of LiF Addition on the S
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In case of the undoped sintered B6O
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Microstructures in Omphacite and Ot
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Modelling phase-assemblage diagrams
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As an example, Fig. 2 shows the che
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MATERIALS SCIENCE Physical Metallur
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