1998 MRS Fall Meeting & Exhibit

* Invited paper

SESSION J1: DISLOCATION DYNAMICS AND CRYSTAL PLASTICITY 
Chairs: Vasily V. Bulatov and Tomas Diaz de la Rubia 
Monday Morning, November 30, 1998 
Salon F (M)

8:30 AM *J1.1 
ON DISLOCATOIN REACTIONS IN 3D DISLOCATION DYNAMICS SIMULATIONS. H.M. Zbib, M. Rhee, and J.P. Hirth, School of Mechanical and Materials Engineering, Washington State University, Pullman, WA; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory, Livermore, CA. 

9:00 AM *J1.2 
NUMERICAL SIMULATION OF DISLOCATION DYNAMICS IN SEMICONDUCTOR HETEROSTRUCTURES. Klaus Schwarz, IBM Research, Yorktown Heights, NY. 

9:30 AM J1.3 
INTEGRATIVE SIMULATIONS OF CRYSTAL PLASTICITY BY USING STATISTICAL DISLOCATION DYNAMICS AND TAYLOR-BISHOP-HILL THEORY IN CONJUNCTION WITH FINITE ELEMENT CODES. Franz Roters, Bernd Beckers, Inst f. Metallkunde u. Metallphysik, RWTH Aachen, GERMANY; Dierk Raabe, Materials Science and Engineering, Carnegie Mellon Univ., Pittsburgh, PA; Guenter Gottstein, Inst f. Metallkunde u. Metallphysik, RWTH Aachen, GERMANY. 

9:45 AM J1.4 
STRAIN HARDENING AND PLASTIC DEFORMATION IN BCC SINGLE CRYSTALS: 3D DISLOCATION DYNAMICS SIMULATIONS. Meijie Tang, Lawrence Livermore National Lab, Livermore, CA; L.P. Kubin and B. Devincre, LEM, CNRS-ONERA (OM), Chatillon, FRANCE. 

10:00 AM BREAK 

10:30 AM *J1.5 
DISCRETE DISLOCATION MODELING OF PLASTIC FLOW PROCESSES. H.H.M. Cleveringa, E. van der Giessen and A. Needleman. 

11:00 AM J1.6 
DYNAMICS OF DISSOCIATED DISLOCATIONS IN SILICON: A COMBINED MICRO-MESO SIMULATION METHODOLOGY. Wei Cai, Sidney Yip, M.I.T., Dept of Nuclear Engineering, Cambridge, MA; Joao F. Justo, Instituto de Fisica da Universidade de Sao Paulo, Sao Paulo - SP, BRAZIL; Vasily V. Bulatov, Ali Argon, M.I.T., Dept of Mechanical Engineering, Cambridge, MA. 

11:15 AM J1.7 
MODELING STAGE 0 PLASTIC DEFORMATION IN MOLYBDENUM SINGLE CRYSTALS USING 3D DISLOCATION DYNAMICS. Vijay Shastry and Tomas Diaz De La Rubia, Chemistry and Materials Science, Lawrence Livermore National Laboratory, Livermore, CA. 

11:30 AM J1.8 
COUPLING OF MESOSCOPIC AND MACROSCOPIC SIMULATIONS OF PLASTIC DEFORMATION. C. Lemarchand, Departement Mecanique du Solide et de l'Endommagement, ONERA, Chatillon, FRANCE; B. Devincre and L.P. Kubin, Laboratoire d Etude des Microstructure, ONERA, Chatillon, FRANCE; J.L. Chaboche, Departement Mecanique du Solide et de l'Endommagement, ONERA, Chatillon, FRANCE. 

11:45 AM J1.9 
Abstract Withdrawn. 

SESSION J2: QUASI-CONTINUUM APPROACHES TO MATERIALS MODELING 
Chairs: Nasr M . Ghoniem and Hussein M. Zbib 
Monday Afternoon, November 30, 1998 
Salon F (M)

1:30 PM *J2.1 
QUASICONTINUUM MODELS FOR COMPLEX BRAVAIS CRYSTALS. Ellad B. Tadmor, Faculty of Mechanical Engineering, Technion - Israel Institute of Technology, Haifa, ISRAEL. 

2:00 PM *J2.2 
AB INITIO PREDICTIONS OF MACROSCOPIC PIEZOELECTRIC RESPONSE. Umesh V. Waghmare, Harvard University, Dept of Physics, Cambridge, MA; E.B. Tadmor, Harvard University, Div of Engineering and Applied Sciences, Cambridge, MA; E. Kaxiras, Harvard University, Dept of Physics, Cambridge, MA. 

2:30 PM J2.3 
THE QUASICONTINUUM MONTECARLO METHOD: A FINITE ELEMENT APPROACH FOR ATOMIC SCALE THERMOMECHANICS. Vivek B. Shenoy, Vijay B. Shenoy, Rob Phillips, Brown University, Division of Engineering, Providence, RI. 

2:45 PM J2.4 
ATOMISTIC SIMULATIONS OF CROSS-SLIP PROCESSES IN MODEL FCC STRUCTURES. S. Rao, UES Inc., Dayton, OH. 

3:00 PM BREAK 

3:30 PM *J2.5 
THE BRIDGING OF ATOMISTIC AND CONTINUUM SPATIAL AND TEMPORAL SCALES. M. Ortiz and J. Knap, California Institute of Technology, Pasadena, CA. 

4:00 PM J2.6 
THE LOCAL QUASICONTINUUM MODEL: APPLICATION TO SILICON INDENTATION. Greg S. Smith, Ellad B. Tadmor, Noam Berstein, Efthimios Kaxiras, Harvard University, Department of Physics and Division of Engineering and Applied Sciences, Cambridge, MA. 

4:15 PM J2.7 
COUPLING CONTINUUM TO MD SIMULATION WITH MINIMAL DISTURBANCE: THERMODYNAMIC FIELD ESTIMATOR, OPTIMAL PARTICLE CONTROLLER AND BUFFER-ZONE FEEDBACK. Ju Li, Dongyi Liao, Sidney Yip, Dept. of Nuclear Engineering, MIT, Cambridge, MA. 

4:30 PM J2.8 
THREE DIMENSIONAL QUASICONTINUUM SIMULATIONS OF DISLOCATION OBSTACLE INTERACTION. K.Y. Hardikar, V.B. Shenoy, R. Phillips, Div of Engineering, Brown Univ, Providence, RI. 

4:45 PM J2.9 
MIXED ATOMISTIC/CONTINUUM ANALYSIS OF ELECTRONIC PROPERTIES IN STRAINED SEMICONDUCTOR NANOSTRUCTURES. H.T. Johnson, R. Phillips and L.B. Freund, Div of Engineering, Brown University, Providence, RI. 

SESSION J3/M3: JOINT SESSION: 
MULTISCALE MODELING OF 
MATERIALS STRENGTH 
Chairs: Vasily V. Bulatov and Robb M. Thomson 
Tuesday Morning, December 1, 1998 
Salon F (M)

8:30 AM *J3.1/M3.1 
CRYSTAL PLASTICITY MECHANISMS OF CLEAVAGE CRACK ARREST IN SILICON SINGLE CRYSTALS AND THE BRITTLE-DUCTILE TRANSITION IN FRACTURE. A.S. Argon and B.J. Gally, Massachusetts Institute of Technology, Cambridge, MA. 

9:00 AM *J3.2/M3.2 
DISLOCATION DYNAMICS AND PLASTICITY IN SILICON CRYSTALS. Antoine Moulin, Ladislas Kubin, LEM, CNRS-ONERA, Chatillon, FRANCE; Marc Condat, Laboratoire de Metallurgie, Structurale, University Paris-Sud, Orsay, FRANCE; Pirouz Pirouz, CWRU, Dept of Materials Science and Engineering, Cleveland, OH. 

9:30 AM J3.3/M3.3 
A GENERAL METHOD FOR COUPLING ATOMISTIC TO CONTINUUM MECHANICS SIMULATIONS. Andrew A. Quong, John Y. Shu, Wilhelm G. Wolfer, Materials Science and Technology Division, Lawrence Livermore National Laboratory, Livermore, CA. 

9:45 AM BREAK 

10:15 AM *J3.4/M3.4 
COUPLING LENGTH SCALES. FE TO MD TO TB. Jeremy Broughton, School of Management, Yale University, New Haven, CT; Farid Abraham, IBM Almaden, San Jose, CA; Noam Bernstein and Efthimios Kaxiras, Physics Dept., Harvard University, Cambridge, MA. 

10:45 AM *J3.5/M3.5 
ATOMISTIC ASPECTS OF FRACTURE MODELLING IN THE FRAMEWORK OF CONTINUUM MECHANICS. Fabrizio Cleri, ENEA, Divisione Nuovi Materiali, Centro Ricerche Casaccia, Roma, ITALY. 

11:15 AM *J3.6/M3.6 
MESOSCOPIC MODELS FOR GRAIN BOUNDARIES AND INTERFACES. Alexei E. Romanov, A.F. Ioffe Physico-Technical Institute, Russian Academy of Sciences, St. Petersburg, RUSSIA. 

11:45 AM J3.7/M3.7 
PLASTIC DYNAMICS AND BRITTLE VS. DUCTILE FAILURE IN NONCRYSTALLINE SOLIDS. Michael L. Falk, Harvard University, Division of Engineering and Applied Sciences, Cambridge, MA. 

SESSION J4: ATOMISTIC MODELING OF MATERIALS DEFORMATION 
Chair: John A. Moriarty 
Tuesday Afternoon, December 1, 1998 
Salon F (M)

1:30 PM *J4.1 
ATOMIC SCALE SIMULATION OF CROSS SLIP AND DISLOCATION DIPOLE ANNIHILATION. T. Rasmussen, Tech Univ of Denmark, CAMP and Dept of Phys, Lyngby, Denmark and Risø Nat Lab, Mat Res Dept, Roskilde, Denmark; K. W. Jacobsen, Tech Univ of Denmark, CAMP and Dept of Phys, Lyngby, Denmark; T. Leffers, O. B. Pedersen, Risø Nat Lab, Mat Res Dept, Roskilde , Denmark. 

2:00 PM J4.2 
ATOMISTIC SIMULATION OF KINK-RELATED MECHANISM FOR SCREW DISLOCATION MOTION AND JUNCTION FORMATION AND BREAKING IN BCC METALS*. Jing Zhu, L.H. Yang, W. Xu, J.A. Moriarty, Lawrence Livermore National Laborotary, Livermore, CA; M.S. Duesbury, Fairfax Materials Research, Inc., Springfield, VA. 

2:15 PM J4.3 
NEW METHOD FOR CALCULATING DISLOCATION MOBILITY IN MATERIALS. Sriram Swaminarayan and Dean Preston, Los Alamos National Laboratory, Los Alamos, NM. 

2:30 PM J4.4 
EFFECT OF NON-GLIDE COMPONENTS OF THE STRESS TENSOR ON DEFORMATION BEHAVIOR OF BCC TRANSITION METALS. K. Ito, Department of Materials Science and Engineering, Kyoto University, Sakyo-ku, Kyoto, Japan; V. Vitek, Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA. 

2:45 PM J4.5 
ATOMISTIC SIMULATION OF THE 1/2<111> SCREW DISLOCATION IN BCC TANTALUM. L.H. Yang, W. Xu, and J.A. Moriarty, Lawrence Livermore National Laboratory, Livermore, CA. 

3:00 PM BREAK 

SESSION J5: SHOCK DYNAMICS IN METALS 
Chair: David H. Lassila 
Tuesday Afternoon, December 1, 1998 
Salon F (M)

3:15 PM *J5.1 
SHOCK RESPONSE OF MATERIALS AT DIFFERENT LENGTH SCALES. Yogendra M. Gupta, Washington State University, Department of Physics, Pullman, WA. 

3:45 PM *J5.2 
EFFECTS OF SHOCKS ON THE MICROSTRUCTURE OF METALS AND ALLOYS. M.A. Meyers, University of California-San Diego 

4:15 PM *J5.3 
THE HISTORY OF ATOMISTIC SHOCKWAVE SIMULATIONS: APPROACHING THE MESOSCALE. Brad Lee Holian, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM. 

4:45 PM J5.4 
COMPUTER MODEL OF SHEAR BANDING AT HIGH STRAIN RATES USING DISLOCATIONS. E .D. Metselaar, A. Roos, J. Th. M. De Hosson, Netherlands Institute for Metals Research, Dept. Applied Physics, University of Groningen, Groningen, NETHERLANDS; E. v.d. Giessen, Netherlands Institute for Metals, Research Lab. for Engineering Mechanics, Delft University of Technology, Delft, NETHERLANDS. 

SESSION J6: POSTER SESSION: 
PREDICTIVE METHODS FOR 
MATERIALS MODELING 
Chair: Nasr M . Ghoniem 
Tuesday Evening, December 1, 1998 
8:00 P.M. 
Salons (M)

J6.1 
THE STRAIN GRADIENT PLASTICITY THEORY BASED ON DISLOCATION MODELS. H. Gao, Div of Mechanics and Computation, Stanford University, Stanford, CA; Y. Huang, Dept of Mechanical & Industrial Engineering, University of Illinois, Urbana, IL; W.D. Nix, Dept of Materials Science and Engineering, Stanford University, Stanford, CA; J.W. Hutchinson, Div of Engineering and Applied Sciences, Harvard University, Cambridge, MA. 

J6.2 
NUMERICAL SIMULATION OF THREADING DISLOCATON GLIDE IN AN EPITAXIAL SURFACE LAYER. R. V. Kukta, California Institute of Tech, Div of Engineering and Applied Sciences, Pasadena, CA; L. B. Freund, Div of Engineering, Brown Univ, Providence, RI. 

J6.3 
TIME CORRELATION FUNCTION APPROACH TO THERMAL CONDUCTIVITY OF SOLIDS. Hideo Kaburaki Japan Atomic Energy Research Institute, Center for Promotion of Computational Science and Engineering, Tokai, Ibaraki, JAPAN; Ju Li, Sidney Yip, MIT, Dept of Nuclear Engineering, Cambridge, MA. 

J6.4 
EVOLUTION OF FRACTAL PARTICLES IN THE SYSTEMS WITH CONSERVED ORDER PARAMETER. S.V. Kalinin, D.L. Gorbachev, K.V. Tomashevitch, A.Yu. Borisevitch, A.A. Vertegel, Inorganic Chemistry Division, Dept of Chemistry, Moscow State University, Moscow, RUSSIA. 

J6.5 
MOLECULAR DYNAMICS SIMULATIONS OF EDGE DISLOCATION MOTION IN TANTALUM. Vijay Shastry, Tomas Diaz De La Rubia, Chemistry and Materials Science, Lawrence Livermore National Laboratory, Livermore CA; Hussein Zbib, School of Mechanical and Materials Engineering, Washington State University, Pullman, WA. 

J6.6 
MULTI SCALE MODELING OF RECRYSTALLISATION. Mark A. Miodownik, Elizabeth A. Holm, Sandia National Laboratories, Albuquerque, NM; Andrew W. Godfrey, Darcy A. Hughes, Sandia National Laboratories, Livermore, CA. 

J6.7 
AN EFFICIENT METHOD FOR MOLECULAR DYNAMICS CALCULATIONS OF DIFFUSION COEFFICIENTS. Hanchen Huang, Hong Kong Polytechnic University, Dept of Mechanical Engineering, Hung Hom, Kowloon, HONG KONG; George H. Gilmer, Bell Laboratories, Lucent Technologies, Murray Hill, NJ, Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory, Livermore, CA. 

J6.8 
THE DIGITAL MATERIAL: A FRAMEWORK FOR MULTISCALE MODELING OF DEFECTS IN SOLIDS. C.R. Myers, Cornell Theory Center; S.R. Arwade, E. Iesulauro, P.A. Wawrzynek, A.R. Ingraffea, M. Grigoriu, School of Civil and Environmental Engineering; P.R. Dawson, M.P. Miller, Sibley School of Mechanical and Aerospace Engineering; J.P. Sethna, Cornell University, Ithaca, NY. 

J6.9 
PEIERLS-NABARRO AND CLASSICAL ELASTICITY MODEL DESCRIPTIONS OF DISLOCATION STRUCTURE: COMPARATIVE ANALYSIS WITH AB-INITIO -SURFACE ENERGETICS FOR FCC METALS AND L1₀ INTERMETALLICS. O.N.Mryasov and A.J. Freeman, Northwestern Univ., Dept. of Phys and Astron., Evanston, IL; Yu.N. Gornostyrev, Inst. of Metal Phys., Ekaterinburg, RUSSIA. 

J6.10 
MODELING OF INELASTIC DEFORMATION OF f.c.c. SINGLE- AND POLYCRYSTALLINE MATERIALS WITH LOW STACKING FAULT ENERGIES. Alexander Staroselsky, United Technologies Research Center, East Hartford, CT; Lallit Anand, Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA. 

J6.11 
COMPUTATION OF MICROSEGREGATION AND MICROSTRUCTURE IN SOLIDIFICATION WITH FLUID CONVECTION. Damir Juric, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM. 

J6.12 
MODELING OF SEGREGATION AND MICROSTRUCTURE EVOLUTION NEAR GRAIN BOUNDARY IN FE-CR-NI ALLOY UNDER IRRADIATION. S.Watanabe, Department of Materials Science, Graduate School of Engineering, Hokkaido University, Sapporo, JAPAN; N. Sakaguchiand, H. Takahashi, CARET, Hokkaido University, Sapporo, JAPAN. 

J6.13 
AN EFFICIENT MOLECULAR DYNAMICS SCHEME FOR PREDICTING DOPANT IMPLANT PROFILES IN SEMICONDUCTORS. Keith M. Beardmore and Niels Grönbech-Jensen, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM. 

J6.14 
GENERALIZED STACKING FAULT ENERGY SURFACES AND DISLOCATION PROPERTIES OF ALUMINUM. Gang Lu, Nicholas Kioussis, California State University Northridge, Dept. of Physics, Northridge, CA; Vasily Bulatov, MIT, Dept. of Mechanical Engineering, Cambridge, MA; Efthimios Kaxiras, Harvard University, Dept. of Physics, Cambridge, MA. 

J6.15 
ENERGETICS OF DISPLACIVE PHASE TRANSFORMATIONS IN IRON. M. Sob (1,2), L.G. Wang (1), M. Friák (1), V. Vitek (2); (1) Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Brno, CZECH REPUBLIC, (2) Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA. 

J6.16 
AB-INITIO-BASED CALCULATIONS OF VACANCY FORMATION AND CLUSTERING ENERGIES INCLUDING LATTICE RELAXATION IN Fe₃Al. L.S.Muratov, B.R.Cooper, West Virginia University, Dept of Physics, Morgantown, WV; J.M.Wills, Los Alamos National Laboratory, Los Alamos, NM. 

J6.17 
CHARACTERIZING AND MODELING PLASTIC STRAIN INHOMOGENEITY OF THIN METALLIC SHEETS. Xianghong Li, and Wei Tong, Department of Mechanical Engineering, Yale University, New Haven, CT. 

J6.18 
DEVELOPMENT OF DUAL UNIT-CELL MOLECULAR DYNAMICS METHOD AND ITS APPLICATION. Momoji Kubo, Yasunori Oumi, Ryuji Miura, S. Salai Cheettu Ammal, Kazuo Teraishi, and Akira Miyamoto, Tohoku Univ., Graduate School of Eng., Sendai, JAPAN. 

J6.19 
FROM MICROSCALES TO MACROSCALES: THE GRADIENT APPROACH. Elias C. Aifantis, Laboratory of Mechanics and Materials, Aristotle University of Thessaloniki, Thessaloniki, GREECE and Center for Mechanics of Materials and Instabilities, Michigan Technological University, Houghton, MI. 

J6.20 
OPTICAL AND STRUCTURAL PROPERTIES OF HIGHLY CORRLELATED SYSTEMS USING AN LDA+U APPROACH. D.L. Price, University of Memphis, Dept. of Physics, Memphis, TN; B.R. Cooper, West Virginia University, Dept. of Physics, Morgantown, WV; Nicholas Kioussis, California State University at Northridge, Northridge, CA; Antonios Gonis, Patrice Turchi, Lawrence Livermore National Laboratory, Livermore, CA. 

J6.21 
MULTIGRANULAR MOLECULAR DYNAMICS SIMULATIONS FOR POLYMERS AND PROTEINS. Masakatsu Watanabe, Keto Soosaar, and Hon M. Chun, Moldyn, Inc., Cambridge, MA; Barry. L. Farmer and Ruth. Pachter, Materials Directorate, Wright-Patterson Air Force Base, OH. 

J6.22 
SCALING THEORY OF DISLOCATION PILEUPS AND THE HALL-PETCH RELATION. Lawrence H. Friedman, University of California, Berkeley, Dept of Physics, Berkeley, CA; D. C. Chrzan, University of California, Berkeley, Dept of Materials Science and Mineral Engineering, Berkeley, CA, and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, CA. 

J6.23 
IMAGE FORCES ON 3D DISLOCATION STRUCTURES IN CRYSTALS OF FINITE VOLUME. Anter El-Azab University of California, Los Angeles, Mechanical and Aerospace Engineering Department, Los Angeles, CA; Marc C. Fivel, Lawrence Livermore National Laboratory, Livermore, CA. 

J6.24 
A PEIERLS-NABARRO MODEL FOR KINK-PAIR GENERATION IN NON-PLANAR SCREW DISLOCATIONS AT LOW TEMPERATURES. Alfonso H.W. Ngan, Dept of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong, P.R. CHINA. 

J6.25 
MOLECULAR DYNAMICS STUDY OF SOLID-STATE AMORPHIZATION IN THE Ni-Mo SYSTEM WITH A NEWLY CONSTRUCTED N-BODY POTENTIAL. Q. Zhang, W.S. Lai and B.X. Liu, Department of Materials Science and Engineering, Tsinghua University, Beijing, CHINA. 

J6.26 
POSITION SPACE RENORMALIZATION GROUP STUDY OF 2D SIERPINSKI CARPET ELASTIC PROPERTIES. Victor Oshmyan, Stanislav Patlazhan, Sergei Timan, Institute of Chemical Physics, RAS, Moscow, RUSSIA. 

J6.27 
ENGINEERING COMPLEX THIN FILM MICROSTRUCTURE: SIMULATION AND EXPERIMENT. D. Vick, L.J. Friedrich, S.K. Dew, M.J. Brett, K. Robbie, M.W. Seto, Dept of Electrical and Computer Engineering, University of Alberta, Edmonton, Alberta, CANADA; T. Smy, Department of Electronics, Carleton University, Ottawa, Ontario, CANADA. 

J6.28 
BOND-ORDER-POTENTIALS FOR BCC TRANSITION METALS: ASSESSMENT OF THEIR QUALITY AND COMPARISON WITH OTHER METHODS. M. Mrovec, V. Vitek, Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA; D. Nguyen-Manh, D.G. Pettifor, Department of Materials, University of Oxford, Oxford, UNITED KINGDOM; M. Sob, Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Brno, CZECH REPUBLIC. 

J6.29 
THE EFFECT OF DISLOCATIONS ON A VIBRATIONAL SPECTRUM OF POLYETHYLENE CRYSTALS. Andrei I. Moussienko, Dept. of Polymers and Composite Materials, N.N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, RUSSIA. 

J6.30 
CHARACTERIZATION OF CAST METALS WITH PROBABILITY DISTRIBUTION FUNCTIONS. Michael Steinzig, Francis H. Harlow, Los Alamos National Laboratory, Los Alamos, NM. 

J6.31 
Abstract Withdrawn. 

J6.32 
FROM AB INITIO CALCULATIONS TO DISLOCATION BEHAVIOR USING INTERATOMIC POTENTIALS. Yuri Mishin, Diana Farkas, Dept of Materials Science and Engineering Virginia Polytechnic Institute and State University Blacksburg, VA; M.J. Mehl and D.A. Papaconstantopoulos Complex Systems Theory Branch, Naval Research Laboratory, Washington, DC. 

J6.33 
THE STRUCTURE OF SMALL SILICON AND GALLIUM NITRIDE CLUSTERS. Gerd Jungnickel, Thomas Frauenheim, Universitaet/GH Paderborn, Fachbereich Physik, GERMANY; Arlin Briley, Koblar Alan Jackson, Michigan State University, Dept. of Physics, Mt. Pleasant, MI. 

J6.34 
KINETIC MONTE CARLO SIMULATION OF DISLOCATION DYNAMICS. Karin Lin, Dept. of Physics, University of California, Berkeley, CA; Division of Materials Science, Lawrence Berkeley National Laboratory, Berkeley, CA; D.C. Chrzan, Dept. of Materials Science and Mineral Engineering, University of California, Berkeley, CA; Division of Materials Science, Lawrence Berkeley National Laboratory, Berkeley, CA. 

J6.35 
SIMULATING ADSORPTION-DESORPTION PROCESSES IN POROUS MEDIA. Grigori V. Kapoustin, Jian Ma, Department of Physics, Amherst College, Amherst, MA. 

J6.36 
CREATION AND ANNIHILATION MECHANISMS OF DEFECT STRUCTURES IN NEMATIC FLOWS. Tomohiro Tsuji, Kochi Univ of Technology, Dept of Intelligent Mechanical System Engineering, Kochi, JAPAN; Alejandro D. Rey, McGill Univ, Dept of Chemical Engineering, Montreal, Quebec, CANADA. 

J6.37 
SELFCONSISTENT-CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING METHODOLOGY FOR SIMULATIONS OF COMPLEX MATERIALS PROPERTIES. Marcus Elstner, Dirk Porezag, Gerd Jungnickel, Joachim Elsner, Michael Haugk, Thomas Frauenheim, Gotthard Seifert, Universitaet-GH Paderborn, Theoretische Physik, Paderborn, GERMANY; Sandor Suhai, German Cancer Research Center, Department of Molecular Biophysics, Heidelberg, GERMANY. 

J6.38 
LARGE SCALE MOLECULAR DYNAMICS SIMULATION OF POLYMER DISPERSED LIQUID CRYSTALS. Zhiqiang Wang, James A. Lupo, Soumya Patnaik, and Ruth Pachter, Air Force Research Laboratory, Materials & Manufacturing Directorate, Wright-Patterson AFB, OH. 

J6.39 
A STUDY OF POINT DEFECTS AND MIGRATION BARRIERS IN SILICA USING EMPIRICAL, SEMIEMPIRICAL AND DFT METHODOLOGIES. L. Rene Corrales, Rene M. Van Ginhoven, and Jakyoung Song, Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory(a) Richland, WA; Hannes Jonsson, Department of Chemistry, University of Washington, Seattle, WA. 

J6.40 
PHASE DIAGRAM CALCULATION ON THE BASE OF NONEQUILIBRIUM THERMODYNAMICS. Ji-Tao Wang, David Wei Zhang, Zhi-Jie Liu, Jian-Yun Zhang, Fudan Univ, Dept of Electronic Engineering, Shanghai, CHINA. 

J6.41 
SOLID98 - COMPUTER CODE FOR CALCULATION OF ELECTRONIC STRUCTURE OF PERIODIC SOLID STATE SYSTEMS. J. Noga ^b,e, P. Banacky^c,e, S. Biskupic^a,e, P. Pelikan^a,d,e, A. Zajac^c,e; ^aDepartment of Physical Chemistry, Slovak University of Technology, Bratislava; ^bInstitute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava; ^cChemical Institute, Comenius University, Bratislava; ^dChemical Faculty, Technical University, ^eS-Tech, LLC, San Diego, CA. 

J6.42 
MULTISCALE MATERIALS CONDUCTION AND ACOUSTICS TRANSPORT MODELING NEEDS AND HIERARCHICAL NON-LOCAL DESCRIPTION OF THERMOPIEZOELECTRICITY IN HETEROGENEOUS MEDIUM. V.S.Travkin and I.Catton, Mechanical and Aerospace Engineering Department, University of California, Los Angeles. 

J6.43 
TIME EVOLUTION OF THE LINEAR AND NONLINEAR OPTICAL PROPERTIES OF LIQUID CRYSTALLINE MOLECULES. Kim F. Ferris Materials Sciences Department, Pacific Northwest National Laboratory, Richland, WA; Steven M. Risser, Department of Physics, Texas A&M University-Commerce, Commerce, TX; Katrina B. Brown, Conceptual Mindworks, San Antonio, TX. 

J6.44 
COMPUTATIONAL MODELING OF MULTIPLE DOMAIN PATTERN FORMATION. Tao Huang, Tomohiro Tsuji, Musa R. Kamal and Alejandro D. Rey, Dept of Chemical Engineering, McGill University, Montreal, Quebec, CANADA. 

J6.45 
MONTE CARLO SIMULATION OF SOL-GEL SILICATE FABRICATION. Stephen E. Rankin, Alon V. McCormick, Christopher W. Macosko, University of Minnesota, Dept of Chemical Engineering and Materials Science, Minneapolis, MN. 

J6.46 
FIRST ATTEMPT TO DEVELOP A MATERIAL MODEL DESCRIBING SINGLE CRYSTAL CREEP BEHAVIOR. H. Brehm, U. Glatzel, Technisches Institut, Universität Jena, Jena, GERMANY. 

SESSION J7: GROWTH AND PROCESSING OF THIN FILMS 
Chairs: Tim Kaxiras and Rob Phillips 
Wednesday Morning, December 2, 1998 
Salon F (M)

8:30 AM *J7.1 
ATOMISTIC AND MICROSTRUCTURAL MODELS OF FACETED FILM GROWTH. David J. Srolovitz, Dept. of Materials Science & Eng., University of Michigan, Ann Arbor, MI; Paritosh, Dept. of Chemical Eng., University of Michigan, Ann Arbor, MI; Xingquan Li, Dept. of Physics, University of Michigan, Ann Arbor, MI; Peter Smereka, Dept. of Mathematics, University of Michigan, Ann Arbor, MI; Corbett C. Battaile, Sandia National Laboratories, Albuquerque, NM; James Butler, Naval Research Laboratory, Washington, DC. 

9:00 AM *J7.2 
MONTE CARLO AND MOLECULAR DYNAMICS SIMULATIONS OF THE DEPOSITION OF THIN METAL FILMS. G.H. Gilmer, F.H. Baumann, Bell Laboratories, Lucent Technologies, Murray Hill, NJ; Hanchen Huang and T. Diaz de la Rubia, Lawrence Livermore National Laboratory, Livermore, CA. 

9:30 AM J7.3 
ATOMISTIC SIMULATIONS OF THE RF DIODE SPUTTERING OF COPPER. H.N.G. Wadley, W. Zou, X.W. Zhou, J.F. Groves, Department of Materials Science and Engineering, University of Virginia, Charlottesville, VA; S. Desa, R. Kosut, E. Abrahamson, S. Ghosal, A. Kozak, J. Ebert,SC Solutions, Santa Clara, CA; D. Wang, Nonvolatile Electronics, Inc. Eden Prairie, MN. 

9:45 AM J7.4 
BRIDGING THE ATOMISTIC AND CONTINUUM LENGTH SCALES IN MBE GROWTH. R.E. Caflisch and B. Merriman, Department of Mathematics, UCLA; M.F. Gyure and C. Ratsch, HRL Laboratories, Malibu, CA; E. Weinan, Courant Institue for Mathematical Sciences, NYU. 

10:00 AM BREAK 

10:30 AM *J7.5 
MONTE CARLO SIMULATIONS OF HIGHLY STRAINED SEMICONDUCTOR ALLOYS. Pantelis C. Kelires, University of Crete, Physics Department, Heraclion, Crete, GREECE, and Foundation for Research and Technology-Hellas (FO.R.T.H.), Heraclion, Crete, GREECE. 

SESSION J8/K6: JOINT SESSION 
Chair: Emily A. Carter 
Wednesday Morning, December 2, 1998 
Salon F (M)

11:00 AM *J8.1/K6.1 
ACCELERATING ATOMISTIC SIMULATIONS OF DEFECT DYNAMICS. Arthur F. Voter, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM. 

11:30 AM J8.2/K6.2 
HYPERDYNAMICS SIMULATIONS USING A SIMPLE BIAS POTENTIAL. W. G. Rudd, Oregon State University, Department of Computer Science, Corvallis, OR; A.F. Voter, Los Alamos National Laboratory, Theoretical Division, Los Alamos, NM. 

11:45 AM J8.3/K6.3 
INVESTIGATION OF EPITAXIAL GROWTH MECHANISMS USING COMBINED HYPERDYNAMICS AND PARALLEL REPLICA DYNAMICS. Timothy C. Germann and Arthur F. Voter, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM. 

SESSION J9/N7: JOINT SESSION: 
MODELING RADIATION EFFECTS IN METALS 
Chairs: Tomas Diaz de la Rubia and Lynn E. Rehn 
Wednesday Afternoon, December 2, 1998 
Salon F (M)

1:30 PM *J9.1/N7.1 
COMPUTER SIMULATION OF DEFECT PRODUCTION AND BEHAVIOUR IN DISPLACEMENT CASCADES IN METALS. D.J. Bacon, F. Gao, A.V. Barashev and Yu.N. Osetsky, Materials Science and Engineering, Department of Engineering, The University of Liverpool, Liverpool, UNITED KINGDOM. 

2:00 PM J9.2/N7.2 
FROM MOLECULAR DYNAMICS TO KINETIC RATE THEORY: A SIMPLE EXAMPLE OF MULTISCALE MODELING. Roger E. Stoller, Oak Ridge National Laboratory, Oak Ridge, TN; and L.R. Greenwood, Pacific Northwest National Laboratory, Richland, WA. 

2:15 PM J9.3/N7.3 
DISLOCATION LOOPS INTERACTION WITH DISLOCATIONS IN VANADIUM: AN ATOMISTIC STUDY WITH FLEXIBLE BOUNDARY CONDITIONS. Eduardo Alonso, Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory, Dept of Chemistry and Material Science, Livermore, CA; Jose Manuel Perlado, Institute of Nuclear Fusion, Madrid, SPAIN. 

2:30 PM J9.4/N7.4 
KINETIC LATTICE MONTE CARLO SIMULATIONS OF CASCADE AGING IN Fe AND DILUTE Fe-Cu ALLOYS. B.D. Wirth and G.R. Odette, Dept. of Mechanical and Environmental Engineering, University of California, Santa Barbara, Santa Barbara, CA. 

2:45 PM J9.5/N7.5 
KINETIC MONTE CARLO SIMULATIONS OF FeCu ALLOYS. C. Domain, EDF-DER, Departement Etude des Materiaux, Moret sur Loing, FRANCE