Chairs
Gerbrand Ceder Bruce E. Eichinger
Massachusetts Institute of Technology Biosym Technologies, Inc.
James R. Chelikowsky Kim F. Ferris
University of Minnesota Pacific Northwest Laboratory
David Rigby
Biosym Technologies, Inc.
*Invited Paper
SESSION W1: ELECTRONIC STRUCTURE:
METHODS AND FORCE FIELDS
Chair: W. Lambrecht
Monday Morning, April 8
Golden Gate B3
8:30 A.M. *W1.1
BOND ORDER POTENTIALS: CAN THEY BRIDGE THE ELECTRONIC-ATOMISTIC LENGTH SCALE
GAP, D.G. Pettifor, University of Oxford, Department of Materials,
Oxford, United Kingdom.
9:00 A.M. W1.2
EXTENSION OF DENSITY-FUNCTIONAL THEORY TO INCLUDE VAN DER WAALS INTERACTIONS,
A.E. Carlsson, Washington University, St. Louis, MO.
9:15 A.M. W1.3
IMPLEMENTATION OF THE GAUSSIAN FAST MULTIPOLE METHOD FOR DENSITY FUNCTIONAL
CALCULATIONS, Gustavo E. Scuseria, Rice University, Center for Nanoscale
Science and Technology and Department of Chemistry, Houston, TX.
9:30 A.M. W1.4
LINEAR-SCALING TIGHT BINDING FROM A TRUNCATED MOMENT APPROACH, Arthur F.
Voter, Joel D. Kress and Richard Silver, Los Alamos National Laboratory,
Theoretical Division, Los Alamos, NM.
9:45 A.M. BREAK
Chair: D. Pettifor
10:15 A.M. W1.5
GENERALIZED TIGHT-BINDING MOLECULAR DYNAMICS SCHEME FOR MATERIALS, Madhu
Menon, University of Kentucky, Department of Physics, Lexington, KY.
10:30 A.M. W1.6
TIGHT-BINDING STUDIES OF TRANSITION METAL ALLOYS, John Rodriguez,
University of California at Berkeley, Department of Physics, Berkeley, CA; John
Klepeis, Lawrence Livermore National Laboratory, Livermore, CA; and Didier de
Fontaine, University of California at Berkeley, Department of Material Science
and Mineral Engineering, Berkeley, CA.
10:45 A.M. W1.7
BOND-ORDER POTENTIAL FOR Ti AND STUDIES OF THE DISLOCATION CORE STRUCTURE,
Alexey Girshick, Vaclav Vitek, University of Pennsylvania, Department of
Materials Science and Engineering, Philadelphia, PA; David G. Pettifor, Alex
Bratkovsky, University of Oxford, Department of Materials, Oxford, United
Kingdom.
11:00 A.M. W1.8
ELECTRONIC STRUCTURE THEORY FOR SILICAS AND ZEOLITES, Otto F. Sankey and
Alexander A. Demkov, Arizona State University, Department of Physics and
Astronomy and Materials Research Group, Tempe, Arizona.
11:15 A.M. W1.9
EMBEDDED ATOM POTENTIALS IN FCC METALS, Masao Doyama and Y. Kogure, The
Nishi-Tokyo University, Department of Materials, Yamanashi, Japan.
11:30 A.M. W1.10
EMPIRICAL POTENTIALS FOR SILICON NITRIDE AND SILICON CARBONITRIDE; STUDIES WITH
MOLECULAR DYNAMICS AND MONTE CARLO METHODS, Peter Kroll and Ralf Riedel,
TH Darmstadt, Disperse Feststoffe, Darmstadt, Germany.
SESSION W2: ELECTRONIC STRUCTURE:
DEFECTS
Chair: G. Ceder
Monday Afternoon, April 8
Golden Gate B3
1:30 P.M. *W2.1
DEFECTS, IMPURITIES, AND DOPING IN GALLIUM NITRIDE, Chris G. Van de
Walle, Jörg Neugebauer, Xerox Palo Alto Research Center, Palo Alto,
CA.
2:00 P.M. *W2.2
TOWARDS AN ATOMIC SCALE TREATMENT OF 2D PERIODIC MESOSCOPIC SYSTEMS, Walter
R.L. Lambrecht, Case Western Reserve University, Department of Physics,
Cleveland, OH; and Mark van Schilfgrade, SRI International, Menlo Park, CA.
2:30 P.M. W2.3
TIGHT BINDING AND DENSITY FUNCTIONAL APPROACH TO GRAIN BOUNDARY STRUCTURE,
A.T. Paxton, Queen's University Belfast, Department of Physics, Belfast,
Ireland.
2:45 P.M. W2.4
THE NATURE OF LUMINESCENCE STATE OF NaCl:Tl+ PHOSPHOR: AB INITIO
STUDY, E. Heifets, and A.I. Popov, University of Latvia, Riga Latvia.
3:00 P.M. BREAK
SESSION W3: ELECTRONIC STRUCUTRE:
ORGANIC MATERIALS
Chair: R. Pachter
3:30 P.M. *W3.1
APPLICATION OF QUANTUM CHEMISTRY TO AROMATIC POLYMERS: DERIVATION AND
VALIDATION OF A FORCE FIELD FOR POLYSTYRENE, Richard L. Jaffe, Jie Han,
NASA Ames Research Center, Computational Chemistry Branch, Moffett Field, CA;
Grant D. Smith, University of Missouri, Department of Chemical Engineering,
Columbia, MO; and Do Y. Yoon, IBM Almaden Research Center, San Jose, CA.
4:00 P.M. W3.2
ELECTRONIC STRUCTURE, CONFORMATIONAL STABILITY AND FORCE FIELD DEVELOPMENT OF
POLYPHOSPHAZENES, Huai Sun, Biosym/MSI, Department of Polymers, San
Diego, CA.
4:15 P.M. W3.3
ELECTRONIC AND OPTICAL PROPERTIES OF OLIGOSILANES FROM FIRST PRINCIPLE
CALCULATIONS, Zhihua Liu, JRCAT, Theory Group, Tsukuba, Japan and
Boisym/MSI, San Diego, CA; S. Abe, JRCAT, Theory Group, Tsukuba, Japan;
and John Harris, Boisym/MSI, San Diego, CA.
4:30 P.M. W3.4
THE FORMATION MECHANISM FOR C60 FULLERENE, X. Hua, Beckman Institute,
Materials Simulation Center, Caltech, CA; J.-M. Langlois, M.N. Ringnald,
Schrödinger, Inc., Pasadena, CA; and W.A. Goddard, Beckman Institute,
Materials Simulation Center, Caltech, Pasadena, CA.
4:45 P.M. W3.5
THE CALCULATIONS OF THE STRUCTURE AND ABSORPTION SPECTRA OF PHTHALOCYANINES IN
THE GAS-PHASE AND IN SOLUTION, Paul N. Day, Z. Wang and Ruth Pachter,
Air Force Wright Laboratory, Materials Directorate, Wright-Patterson AFB,
OH.
SESSION W4: ALLOY AND THERMODYNAMICS:
FIRST-PRINCIPLES THERMODYNAMICS, ALLOY THEORY
AND STRUCTURAL STABILITY
Chair: M. Asta
Tuesday Morning, April 9
Golden Gate B3
8:15 A.M. *W4.1
FIRST-PRINCIPLES CALCULATION OF ATOMIC DISPLACEMENTS AND SHORT-RANGE ORDER IN
METALLIC ALLOYS, C. Wolverton, National Renewable Energy Laboratory,
Materials Science Branch, Basic Sciences Division, Golden, CO.
8:45 A.M. W4.2
CONFLICTING LONG-AND SHORT-RANGE ORDER IN TRANSITION METAL ALLOYS, Dane D.
Morgan, University of California, Berkeley, Department of Physics,
Berkeley, CA; Mark D. Asta, Sandia National Laboratories, Computational
Materials Science, Livermore, CA; and Didier de Fontaine, University of
California, Berkeley, Department of Material Science and Mineral Engineering,
Berkeley, CA.
9:00 A.M. W4.3
FIRST-PRINCIPLES CALCULATIONS OF ATOMIC FORCE CONSTANTS AND STRUCTURAL PHASE
TRANSITIONS IN SOLID MAGNESIUM, Jeffrey D. Althoff, Andrew A. Quong,
Sandia National Laboratories, Computational Material Science, Livermore, CA.
9:15 A.M. W4.4
STRUCTURAL, ELECTRONIC, AND VIBRATIONAL PROPERTIES OF Si1-x-yGexCy/Si SYSTEMS,
W. Windl, Arizona State University, Center for Solid State Science,
Tempe, AZ; A.A. Demkov and O.F. Sankey, Arizona State University, Department of
Physics and Astronomy, Tempe, AZ.
9:30 A.M. W4.5
SEMIEMPHRICAL DETERMINATION OF THE DEFECT STRUCTURE AND TERNARY ADDITIONS TO
NiAl AND FeAl, Guillermo Bozzolo, Analex Corporation, Brook Park, OH; Carlos
Amador, Facultad de Química, Universidad Nacional Autónoma de
México, México; and John Ferrante, N.A.S.A. Lewis Research
Center, Cleveland, OH.
9:45 A.M. BREAK
Chairs: D. de Fontaine and C. Amador
10:15 A.M. *W4.6
NON-EMPIRICAL PHASE DIAGRAM CALCULATIONS FOR SOME AB03 PEROVSKITES, B.
Burton, National Institutes of Standards and Technology, Metallurgy
Department, Gaithersburg, MD; Ryan P. McCormack, National Institute of
Standards and Technology, Ceramics Division, Gaithersburg, MD.
10:30 A.M. W4.7
LONG-RANGE ORDER, SHORT-RANGE ORDER, AND DIFFUSION IN DOPED FLUORITE OXIDES,
Patrick Tepesch and Gerbrand Ceder, Massachusetts Institute of
technology, Department of Materials Science and Engineering, Cambridge, MA.
10:45 A.M. W4.8
ATOMISTIC SIMULATION OF POINT DEFECTS AND DISLOCATIONS IN BCC TRANSITION METALS
FROM FIRST PRINCIPLES, Wei Xu and John A. Moriarty, University of
California, Lawrence Livermore National Laboratory, Livermore, CA.
11:00 A.M. W4.9
FIRST-PRINCIPLES DETERMINATION, Andrew Quong, Sandia National
Laboratories, Livermore, CA.
11:15 A.M. W4.10
ELECTRONIC STRUCTURE AND BONDING PROPERTIES OF Ti-Si, Mathias Ekman and
Vidvuds Ozolins, Theoretical Physics, Department of Physics, Stockholm,
Sweden.
11:30 A.M. W4.11
UNDERSTANDING THE RELATION BETWEEN STRUCTURE, CHEMISTRY AND PROPERTIES IN
RECHARGEABLE Li BATTERIES USING AB INITIO METHODS, Mehmet K. Aydinol,
Gerbrand Ceder and Adrian F. Kohan, Massachusetts Institute of Technology,
Department of Materials Science and Engineering, Cambridge, MA.
11:45 A.M. W4.12
ELECTRONIC TOPOLOGICAL TRANSITION AND PREMARTENSITIC LATTICE SOFTENING IN
B-SHAPE MEMORY ALLOYS Ni-Al AND TiNi, Ivan I. Naumov, Institute of
Physics of Strength and Materials Science, Tomsk, Russia.
SESSION W5: POLYMER AND ORGANIC
ATOMISTIC SIMULATION OF POLYMERIC AND
ORGANIC MATERIALS
Chair: E. Nauman
Tuesday Afternoon, April 9
Golden Gate B3
1:30 P.M. *W5.1
MECHANICAL PROPERTIES - POSSIBILITIES AND CURRENT LIMITATIONS OF ATOMISTIC
SIMULATIONS, Ulrich W. Suter, ETH-Zentrum, Institut of Polymers, Zurich,
Switzerland.
2:00 P.M. W5.2
NOVEL SIMULATION METHOD FOR GENERATING LARGE SCALE ATOMISTIC MODELS OF
AMORPHOUS POLYMERS: APPLICATION TO GLASSY POLYSTYRENE AND POLYAMIDE, Michael
Kotelyanskii, Norman Wagnet, Michael Paulaitis, University of Delaware,
Chemical Engineering, Newark, DE.
2:15 P.M. W5.3
MOLECULAR DYNAMICS SIMULATION OF STRUCTURAL DEFECTS IN POLYETHYLENE CRYSTAL,
Nikolay K. Balabayev, Institute of Mathematical Problems of Biology, Moscow,
Russia; Oleg V. Gendelman and Leonid I. Manevitch, Institute of Chemical
Physics, Moscow, Russia.
2:30 P.M. *W5.4
BROWNIAN MOTION SIMULATION OF CHAIN PULLOUT, Galen T. Pickett, University of
Pittsburgh, Materials Science and Engineering Department, Pittsburgh, PA; David
M. Jasnow, University of Pittsburgh, Department of Astronomy and Physics,
Pittsburgh, PA; and Anna C. Balazs, University of Pittsburgh, Materials
Science and Engineering Department, Pittsburgh, PA.
3:00 P.M. W5.5
THE CONTRIBUTION OF MECHANICAL WORK TO LUBRICANT DEGRADATION, Andrew P.
Horsfield, Richard Zugic, Chris Goringe, David G. Pettifor and Adrian P.
Sutton, University of Oxford, Department of Materials, Oxford, United
Kingdom.
3:15 P.M. W5.6
APPLICATIONS OF MOLECULAR DYNAMICS IN THE STUDY OF THERMAL DEGRADATION IN
POLYMERS, Marc R. Nyden, National Institute of Standards and Technology,
Building and Fire Research Laboratory, Gaithersburg, MD.
3:30 P.M. BREAK
Chair: R. Jaffe
3:45 P.M. *W5.7
PROGRESS TOWARD THE SYSTEMATIC DESIGN OF TERNARY POLYMER BLENDS, E.B.
Nauman, Rensselaer Polytechnic Institute, Department of Chemical
Engineering, Troy, NY.
4:15 P.M. W5.8
ATOMISTIC COMPUTER SIMULATION STUDIES OF ENERGIES OF MIXING OF ORGANIC LIQUIDS
AND OLIGOMERIC BLEND SYSTEMS, David Rigby and David Taylor, BIOSYM/MSI,
San Diego, CA.
4:30 P.M. W5.9
SELF-CONSISTENT FIELD ANALYSES OF BRANCHING EFFECTS ON GRAFTED POLYMERS AND
POLYMER BLENDS, A.M. Mayes, D.J. Irvine, D.G. Walton, Department of
Materials Science and Engineering, Massachusetts Institute of Technology,
Cambridge, MA.
4:45 P.M. W5.10
MELTING OF AROMATIC COMPOUNDS: MOLECULAR DYNAMICS SIMULATIONS, Paul
Kung, Albemarle Corporation, Baton Rouge, LA; Clive Freeman, Director,
Catalysis and Sorption, San Diego, CA; and Michael L. Klein, Pennsylvania State
University, Philadelphia, PA.
5:00 P.M. W5.11
THE MACROMOLECULAR STRECHING OF THE PASSAGE CHAINS IN POLYMER CRYSTALLITE WITH
VARIOUS TYPE INTERMOLECULAR BONDS, Ulmas Gafurov, Elena Zhestovskih,
Institute of Nuclear Physics, Tashkent, Uzbekistan.
SESSION W6: MICROSTRUCTURE EVOLUTION
Wednesday Morning, April 10
Golden Gate B3
8:30 A.M. *W6.1
MODELING OF MICROSTRUCTURAL EVOLUTION IN THIN FILMS WITH TWO-DIMENSIONAL
SIMULATIONS, Harold J. Frost, Dartmouth College, Thayer School of
Engineering, Hanover, NH.
9:00 A.M. W6.2
A VARIATIONAL APPROACH TO MODELLING MICROSTRUCTURAL EVOLUTION, Simon P.A.
Gill, Cambridge University, Department of Engineering, Cambridge, United
Kingdom; and Alan C.F. Cocks, Leicester University, Department of Engineering,
Leicester, United Kingdom.
9:15 A.M. W6.3
COMPUTER SIMULATION OF GRAIN GROWTH IN TWO-PHASE SOLIDS, D.N. Fan AND L.Q.
Chen, Pennsylvania State University, Department of Materials Science and
Engineering, University Park, PA.
9:30 A.M. W6.4
DIGITAL-IMAGE-BASED MICROSTRUCTURAL EVOLUTION MODELS AND PROPERTY CALCULATIONS
FOR HETEROGENEOUS MULTIPHASE SYSTEMS, J.W. Bullard, University of
Illinois, Department of Materials Science and Engineering, Urbana, IL; E.J.
Garboczi and W.C. Carter, National Institute of Standards and Technology,
Gaithersburg, MD.
9:45 A.M. W6.5
MODELING THE PERITECTIC GROWTH OF YBaCuO USING A MULTIPHASE FIELD MODEL,
Ingo Steinbach, Georg Schmitz, ACCESS e.V., Aachen, Germany.
10:00 A.M. BREAK
10:30 A.M. W6.6
NUMERICAL SIMULATION OF MICROSTRUCTURAL EVOLUTION INVOLVING LONG RANGE
DIFFUSION, Veena Tikare, Sandia National Laboratories, Albuquerque,
NM.
10:45 A.M. W6.7
STAGNATION OF GRAIN GROWTH BY ZENER PINNING, Bimal K. Kad, University of
California, Department AMES, San Diego, CA; and Peter M. Hazzledine, UES Inc.,
Dayton, OH.
11:00 A.M. W6.8
CELLULAR AUTOMATA FOR MODELING OF CRYSTALLIZATION IN MULTIPHASE SYSTEMS,
Vladimir V. Poliakov, Serguei M. Mourachov and Sergio Neves Monteiro,
State University North Rio de Janeiro, Universidade Estadual de Norte
Fluminehse, Campos, Brazil.
11:15 A.M. W6.9
RECRYSTALLIZATION KINETICS USING CELLULAR AUTOMATON, Robert Goetz and
Venkat Seetharaman, UFS Inc., Dayton, OH.
11:30 A.M. W6.10
COMPUTER SIMULATION OF STRESS EFFECTS ON GRAIN GROWTH IN THIN FILMS, Steven
C. Seel, Massachusetts Institute of Technology, Department of Materials
Science and Engineering, Cambridge, MA; Roland Carel, Applied Materials, Santa
Clara, CA: Carl V. Thompson, Massachusetts Institute of Technology, Department
of Materials SCience and Engineering, Cambridge, MA; and Harold J. Frost,
Dartmouth College, Thayer School of Engineering, Hanover, NH.
11:45 A.M. W6.11
CURRENT LOCALIZATION AND BREAKDOWN IN VARISTOR CERAMICS, A. Vojta,
Q. Wen and, D.R. Clarke, University of California, Materials
Department Santa Barbara, CA.
SESSION W7: INTERFACES
Wednesday Afternoon, April 10
Golden Gate B3
1:30 P.M. *W7.1
INCORPORATION OF FINITE TEMPERATURE EFFECTS INTO DEFECT FREE ENERGIES, S.M.
Foiles, Sandia National Laboratories, Livermore, CA.
2:00 P.M. W7.2
AB-INITIO CALCULATION OF INTER-PHASE BOUNDARY THERMODYNAMIC PROPERTIES,
Marcel Sluiter and Yoshiyuki Kawazoe, Tohoku University, Institute for
Materials Research, Sendai, Japan.
2:15 P.M. W7.3
FIRST-PRINCIPLES STUDY OF ANTIPHASE AND INTERPHASE BOUNDARIES IN SUBSTITUTIONAL
ALLOYS, Mark Asta, Stephen Foiles and Andrew Qupng, Sandia National
Laboratories, Livermore, CA.
2:30 P.M. W7.4
MICROSTRUCTURE OF GUINIER-PRESTON ZONES IN Al-Ag, A. Malik, Paul
Scherrer Institut, Villigen, Switzerland; B. Schönfeld, G. Kostorz,
Institut für Angewandte Physik, ETH Zürich, Zürich, Switzerland;
and J. Skov Pederson, Risø National Laboratory, Roskilde, Denmark.
2:45 P.M. W7.5
THE ADHESION NATURE OF Ag/MgO INTERFACE: E. Heifets and E.A. Kotomin,
University of Latvia, Riga, Latvia.
3:00 P.M. BREAK
3:15 P.M. W7.6
STRUCTURE OF LAMELLAR BOUNDARIES IN TWO-PHASE Ti-Al ALLOYS: A COMBINED HREM AND
COMPUTER MODELING STUDY, Roman Siegl, Vaclav Vitek, University of
Pennsylvania, Department of Materials Science and Engineering, Philadelphia,
PA; Haruyuki Inui and Masaharu Yamaguchi, Kyoto University, Department of Metal
Science and Technology, Kyoto, Japan.
3:30 P.M. W7.7
COMPUTER SIMULATION OF THE ROUGHENING TRANSITION ON THE Pb(110) SURFACE,
Alex Landa and Paul Wynblatt, Carnegie Mellon University, Department of
Materials Science and Engineering, Pittsburgh, PA.
3:45 P.M. W7.8
MOLECULAR DYNAMICS SIMULATIONS OF Cu3SN-LIQUID SN INTERFACES, Ramon
Ravelo, University of Texas-El Paso, Physics Department, El Paso, TX; and
M.I. Baskes, Sandia National Laboratories-Livermore, Materials and Process
Research, Livermore, CA.
4:00 P.M. W7.9
SURFACE RECONSTRUCTIONS OF GaAs, M. Haugk, J. Elsner and Th. Frauenheim,
Technische Universität, Institut für Physik, Chemnitz, Germany.
4:15 P.M. W7.10
BINDING AND DIFFUSION OF Au ATOMS ON GaAs (001) SURFACES: A THEORETICAL STUDY,
Amore Bonapasta, Instituto di Chimica dei Materiali, Consiglio Nazionale
delle Ricerche, Monterotondo, Italy.
4:30 P.M. W7.11
KINETIC MONTE CARLO SIMULATIONS OF DIAMOND CVD, Corbett Battaile and
David Srolovitz, University of Michigan, Department of Materials Science and
Engineering, Ann Arbor, MI.
4:45 P.M. W7.12
MOLECULAR DYNAMICS SIMULATIONS OF NICKEL OXIDE SURFACES, Peter M.
Oliver, University of Bath, School of Chemistry, Bath, United Kingdom.
SESSION W8: POSTER SESSION
Wednesday Evening, April 10
8:00 p.m.
Presidio Ballroom
W8.1 STABILITY OF Al3 CLUSTER BY AN AB-INITIO MD STUDY,
Y. Maruyama, K. Ohno and Y. Kawazoe, Tohoku University,
Institute for Materials Research, Sendai, Japan.
W8.2 CALCULATION OF POLARIZABILITIES AND HYPERPOLARIZABILITIES
FOR SMALL CARBON-SULFUR DIFFUSE SYSTEMS, Xiaofeng Duan, Systran
Corporation, Dayton, OH; Alan T. Yeates, Douglas S. Dudis, WL/MLBP,
Wright-Patterson AFB, OH.
W8.3 THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE OF PBS
NANOCLUSTERS, Ravindra S. Kane, Robert E. Cohen, Massachusetts Institute
of Technology, Department of Chemical Engineering, Cambridge, MA; and Robert
Silbey, Massachusetts Institute of Technology, Chemistry Department, Cambridge,
MA.
W8.4 DISPLACEMENTS OF ATOMS FROM POSITIONS OF EQUILIBRIUM
DURING VIBRATIONS AND IONIC CONDUCTIVITY IN OXIDES, Nikolay V.
Porotnikov, Failure Analysis Associates, Inc., Menlo Park, CA.
W8.5 POLARIZATION MODEL OF THE ELECTROSTRUCTURAL INTERACTIONS
BETWEEN METAL OXIDE PARTICLES IN A DIELECTRIC MEDIUM, Evgeniya Korobko,
A.V. Luikov Heat and Mass Transfer Institute, Minsk, Belarus, Minsk, Belarus;
and A. Mokeev, Viteosk Pedagogical Institute, Vitebsk, Belarus.
W8.6 TEMPERATURE-DEPENDENCE ELECTRONIC BAND-STRUCTURE OF
METALS, Valery A. Popov, Altai State Technical University, Department of
General Physics, Barnaul, Russia.
W8.7 ON THE CALCULATION OF DIELECTIRC AND OPTICAL PROPERTIES
OF WIDE BAND GAP SEMICONDUCTORS, S. Yu Davydov, S.K. Tikhonov, A.F.
Ioffe Physico-Technical Institute, Russian Academy of Science, St. Petersburg,
Russia.
W8.8 SEMI-EMPIRICAL SIMULATIONS OF DEFECTS IN MgO CRYSTALS,
E.A. Kotomin, M.M. Kuklja, R.I. Eglitis and L.N. Kantorovich, The
University of Latvia, Riga, Latvia.
W8.9 AB INITIO STUDY OF THE SELF-TRAPPED HOLE DIFFUSION IN
RbI, E. Heifets, University of Latvia, Institute of Chemical Physics,
Riga, Latvia and Mission Support, Inc., North University, Provo, UT; M.
Berrondo, Brigham Young University, Department of Physics, Provo, UT; and B.
Czirr, Mission Support, Inc., North University, Provo, UT.
W8.10 COMPUTATIONAL STUDIES OF GROWTH OF DIAMOND (110) FROM
DICARBON, David A. Horner, North Central College, Naperville, IL; Larry
A. Curtiss, Paul C. Redfern and Dieter M. Gruen, Argonne National Laboratory,
Argonne, IL.
W8.11 EARLY STAGES OF DECOMPOSITION IN Al-Cu, B.
Schönfeld, Institut für Angewandte Physik, ETH Zürich,
Zürich, Switzerland; A. Malik, Paul Scherrer Institut, Villigen,
Switzerland; and G. Kostorz, Institut für Angewandte Physik, ETH
Zürich, Zürich, Switzerland.
W8.12 MOLECULAR DYNAMICS SIMULATION OF SILICON WAFER BONDING,
D. Conrad, K. Scheerschmidt and U. Gösele, Max Planck Institute of
Microstructure Physics, Halle, Germany.
W8.13 AB-INITIO CALCULATIONS OF COMPOUNDS BETWEEN SILICON
NITRIDE AND CARBON NITRIDE, Peter Kroll and Ralf Riedel, TH Darmstadt,
Disperse Feststoffe, Darmstadt, Germany.
W8.14 DYNAMICAL INSTABILITIES IN -QUARTZ AND -BERLINITE: A
MECHANISM FOR AMORPHIZATION, Graeme W. Watson and Stephen C. Pasher,
University of Bath, School of Chemistry, Bath, United Kingdom.
W8.15 NEW EXPERIMENTAL PROCEDURE OF THE SHORT RANGE ORDER
INVESTIGATION IN HCP-ALLOYS, Elena V. Evlyukhina, Tatyana V.
Skorobogatova, Vladimir State Technical University, Vladimir, Russia.
W8.16 EMPIRICAL MANY BODY INTERATOMIC POTENTIALS FOR
MONTATOMIC METALS,, E.J. Savino and R. Pasianot, Comisió Nacional
de Energía Atómica - CNEA, Centro Atómica Constituyentes -
CAC, Buenos Aires, Argentina.
W8.17 STUDY OF SILICON DEFECTS USING CLASSICAL POTENTIALS AND
A LINEAR-SCALING TIGHT BINDING METHOD, Min Yan, Arthur F. Voter, Joel
D. Kress and Shao-Ping Chen,and Los Alamos National Laboratory, Theoretical
Division, Los Alamos, NM.
W8.18 MOLECULAR MODEL OF CREEP OF ORIENTED CRYSTALLINE
FLEXIBLE CHAIN POLYMERS, Ulmas Gafurov, Institute of Nuclear Physics,
Tashkent, Uzbekistan.
W8.19 THEORETICAL STUDY OF THE CONFORMATIONAL BEHAVIOR OF
POLY(OXYPROPYLENE) CHAINS, R.F.T. Stepto and D.J.R. Taylor, UMIST and
University of Manchester, Manchester Materials Science Centre, Manchester,
United Kingdom.
W8.20 SIMULATION OF THE GROWTH AND STRUCTURE OF NANO-THIN
AMORPHOUS HYDROGENATED-CARBON (aC:H) FILMS USING MOLECULARE DYNAMICS, J.N.
Glosli, J. Belak, Lawrence Livermore National Laboratory, Livermore, CA;
and M.R. Philpott, IBM Almaden Research Center, San Jose, CA.
W8.21 MODELING OF MICROSTRUCTURAL EVOLUTION OF FRACTAL
OBJECTS, Anna Ya. Dul'fan and Oleg V. Kasilov, Polytechnical University,
Kharkov, Ukraine.
W8.22 CLASS OF CELLULAR AUTOMATA FOR CRYSTAL GROWTH FROM
SOLUTION, Serguei M. Mourachov, Vladimir V. Poliakov and Sergio Neves
Monteiro, State University North Rio de Janeiro UENF, Campos, Brazil.
W8.23 MONTE-KARLO SIMULATION OF THE KIRKENDALL EFFECT,
Michael Yarmolenko, English and Technical Institution to Physics,
Cherkasy, Ukraine.
W8.24 COMPUTER SIMULATION OF DYNAMIC FREEZING PROCESS IN
COMPLEX PEROVSKITE RELAXOR FERROELECTRICS, Hong Gui and Xiaowen Zhang Tsinghua
University, Department of Materials Science and Engineering, Beijing, China;
Binglin Gu, Tsinghua University, Department of Physics, Beijing, China;
W8.25 SIMULATIONS OF GROWTH AND TRANSPORT IN PHASE SEPARATING
THIN FILMS, T. Pennington and J.A. Barnard, The University of
Alabama, Department of Metallurgical and Materials Engineering, Tuscaloosa,
AL.
W8.26 SIMULATION OF ELECTRON TRANSPORT THROUGH QUANTUM DOT
WITH DILUTE MAGNETIC IMPURITIES, Hao Chen, Fudan University, Department
of Physics, Shanghai, China; Masahito Ishiara and Yoshiyuki Kawazoe, Tohoku
University, Institute for Materials Research, Sendai, Japan.
W8.27 BREWER-ENGEL THEORY: EMPHASIS ON NEW HIGH-TEMPERATURE
MATERIALS, Karen Krushwitz and Leo Brewer, University of California,
Department of Chemistry, Berkeley, CA.
W8.28 SIMULATION OF EVOLUTION OF SOLID CRYSTAL ARGON ATOMIC
STRUCTURE UNDER A STRESS, A.A. Ovcharov, S.V. Dmitriev and M.D.
Starostenkov, Altai State Technical University, General Physics Department,
Barnaul, Russia.
W8.29 MODELLING THE ANISOTROPIC VISCOPLASTIC BEHAVIOUR OF
ZIRCALOY-4 CLADDING TUBES, Isabelle Le Pichon, Philippe Geyer, Pol
Bouffioux, EDF, Centre Des Renardières PB1, Moret Sur Loing, France; and
Patrick Delobelle, LMARC Resesarch Laboratories, U.A. CNRS, Besancon,
France.
W8.30 THE MODELING OF EVOLUTION OF A TWO-MOLECULAR SYSTEM OF
CARBON ATOMS, Vitaly A. Eltekov, Moscow University, Department of
Physics, Moscow, Russia.
W8.31 CLUSTERS IN CONFINED GEOMETRIES, F. Celestini, A. ten
Bosch, CNRS, Laboratoire de Physique de la Matière Condensée,
Nice, France; and B. Rousseau, CNRS, Laboratoire de Chimie Physique des
Matériaux Amorphes, Orsay, France.
W8.32 COMPUTATIONAL MODELING OF SPATIAL AND TEMPORAL
DISSIPATIVE STRUCTURES IN FATIGUED METALLIC ALLOYS, M.V. Glazov and C.
Laird, University of Pennsylvania, Department of Materials Science,
Philadelphia, PA.
W8.33 THE NEW PRINCIPLES OF THE SOLID ARTIFICIAL MATERIALS
SIMULATION, Arcady Auvaziv, Nicolay Bodyagh, Moscow The Institute of
Electronic Engineering, Department of Faculty of MT, Moscow, Russia; and Sergey
Vikhrov, Institution Ryazan Radiotechnical Academy, Ryazan, Department of
Faculty of CR, Ryazan, Russia.
W8.34 DYNAMICAL BEHAVIOR OF TILT GRAIN BOUNDARY IN Ni3Al AT
FINITE TEMPERATURE, Tomoyasu Aihara, Tsuyoshi Masumoto and Yoshiyuki
Kawazoe, Tohoku University, Sendai, Japan.
W8.35 ELECTRONIC TRANSPORT IN NANOSCALE CONTACTS WITH ROUGH
BOUNDARIES, Sergey Rashkeev, Case Western Reserve University, Department
of Physics, Cleveland, OH; and Alex Bratkovsky, Oxford University, Department
of Materials, Oxford, United Kingdom.
W8.36 FINITE ELEMENT ANALYSIS OF PRIMARY CREEP IN FULLY
LAMELLAR TiAl INTERMETALLICS, James C. Earthman and Anirban
Chakraborty, University of California, Irvine, CA.
W8.37 MOLECULAR DYNAMIC SIMULATIONS OF MICROCRACK GROWTH
-IRON, Anna Machová, Institute of Thermomechanics AS CR, Prague,
Czech Republic; and Graeme J. Ackland, The University of Edinburgh, Department
of Physics, Edinburgh, United Kingdom.
W8.38 QUANTUM CHEMISTRY AND MOLECULAR DYNAMICS STUDIES OF
DIALKYLDITHIOPHOSPHATE WEAR INHIBITORS ON -Al2O3 and -Fe2O3 SURFACES, S.
Jiang, M. Blanco, Beckman Institute, California Institute of Technology,
Materials Simulation Center, Pasadena, CA; E. Yamaguchi, R. Frazier, Chevron
Research and Technology Company, Richmond, CA; and W.A. Goddard III, Beckman
Institute, California Institute of Technology, Materials Simulation Center,
Pasadena, CA.
W8.39 MECHANICAL AND FRACTURE CHARACTERIZATION OF ALLOYS BY
EXPERIMENT AND COMPUTATIONS, D.L. Davidson and R.E. Beissner, Southwest
Research Institute, San Antonio, TX.
W8.40 LARGE SCALE MOLECULAR DYNAMICS, A.M. Mazzone,
CNR-Lamel, Bologna, Italy.
W8.41 MODELING OF THERMAL FIELDS IN MULTILAYER SEMICONDUCTOR
STRUCTURES, Alexander A. Meinikov, Alexander S. Sigov and Konstantin A.
Vorotilov, Moscow Institute of Radioengineering, Electronics and Automation,
Moscow, Russia.
W8.42 AN ANALYSIS OF GRAIN BOUNDARY MOTION AND THERMAL
GROOVING IN THIN FILMS, B. Sun, Z. Suo, University of California,
Mechanical and Environmental Engineering Department, Santa Barbara, CA; and W.
Yang, Tsinghua University, Engineering Mechanics Department, Beijing, China.
W8.43 COMPUTER SIMULATION OF CRYSTAL SURFACE SMOOTHING BY
ACCELERATED CLUSTER ION IMPACTS, Z. Insepov and I. Yamada, Ion
Beam Engineering Experimental Laboratory, Kyoto University, Japan.
W8.44 ATOMISTIC SIMULATION OF THE EFFECT OF DISSOCIATIVE
ADSORRPTION OF WATER ON THE SURFACE STRUCTURE AND STABILIY OF CALCIUM AND
MAGNESIIUM OXIDE, Nora de Leeuw, Graeme Watson and Stephen Parker,
University of Bath, School of Chemistry, Bath, United Kingdom.
W8.45 THEORY OF SPUTTERING OF AMORPHOUS TARGETS UNDER ION
BOMBARDMENT: ACCOUNT FOR ATOMIC DISCRETENESS OF THE SURFACE DURING EJECTION,
Vladimir N. Samoilov, Moscow State University, Physics Department,
Moscow, Russia.
W8.46 MODELING THE DYNAMIC MECHANICAL BEHAVIOR OF ELASTOMERS,
Nancy J. Lybeck, H.T. Banks, North Carolina State University, CRSC,
Raleigh, NC; Mike J. Gaitens, Beth C. Muñoz and Lynn C. Yanyo, Lord
Corporation, Thomas Lord Reserach Center, Cary, NC.
W8.47 CORRELATIONS BETWEEN CARBON FILM STRUCTURES AND
SIMULATED RESULTS OF ION-SOLID-INTERACTIONS, Jens Ullmann,
Universität Heidelberg, Physikalisch-Chemisches-Institut/Radiochemie,
Heidelberg, Germany.
SESSION W9: PREDICTION OF MECHANICAL PROPERTIES
Thursday Morning, April 11
Golden Gate B3
8:30 A.M. *W9.1
APPLICATION OF THE AGGREGATE MODEL TO MECHANICAL ANISOTROPY OF ORIENTED
POLYMERS, Ian Ward, Leeds University, IRC in Polymer Science and
Technology, Leeds, United Kingdom.
9:00 A.M. W9.2
HYSTERESIS OF TENSILE DEFORMATION OF A MODEL AMORPHOUS POLYMER: A MOLECULAR
MECHANICS SIMULATION, Cun Feng Fan, Biosym/MSI and Beckman Institute,
Pasadena, CA.
9:15 A.M. BREAK
9:45 A.M. *W9.3
QUASICONTINUUM APPROACH TO MODELING DEFORMATION IN SOLIDS, Rob Phillips,
E.B.B. Tadmor and M. Ortiz, Brown University, Department of Engineering,
Providence, RI.
10:15 A.M. W9.4
A GENERALISED PEIERLS-NABARRO MODEL FOR SCREW DISLOCATION CORES, Alfonso
Ngan, University of Hong Kong, Department of Mechanical Engineering, Hong
Kong.
10:30 A.M. W9.5
ENHANCED DUCTILITY DUE TO GEOMETRICAL CHANGES IN THE CRACK-TIP CONFIGURATION,
J. Schiotz, A.E. Carlsson, Washington University, St. Louis, MO; and
Robb Thomson, National Institute of Standards and Technology, Gaithersburg,
MD.
10:45 A.M. W9.6
THERMAL STRESSES IN A FUNCTIONALLY-GRADIENT SPHERICAL PARTICLE, Melanie P.
Lutz, University of California, Department of Civil Engineering, Berkeley,
CA; and Robert W. Zimmerman, Imperial College, Department of Earth Resources
Engineering, London, United Kingdom.
11:00 A.M. W9.7
MODELING THE EFFECT OF SURFACE AREA TO COMPONENT SIZE RATIO USING
POLYCRSTALLINE PLASTICITY THEORY, Thomas E. Buchheit, Sandia National
Laboratories, Mechanical and Corrosion Metal Department, Albuquerque, NM;
Michael K. Neilsen, Sandia National Laboratories, Department of Engineering and
Manufacturing, Albuquerque, NM; and Roy J. Bourcier, Sandia National
Laboratories, Mechanical and Corrosion Metal Department, Albuquerque, NM.
11:15 A.M. W9.8
FINITE ELEMENT AND COUPLED FINITE ELEMENT/CELLULAR AUTOMATA MODELING OF
INTERGRANULAR STRESS CORROSION CRACKING, Roy J. Bourcier, Sandia
National Laboratories, Mechanical and Corrosion Metal Department, Albuquerque,
NM; Gerald W. Wellman, Sandia National Laboratories, Department of Engineering
and Manufacturing, Albuquerque, NM; and John B. Aidun, Sandia National
Laboratories, Material and Structural Mechanics, Albuquerque, NM.
11:30 A.M. W9.9
COMPUTER-AIDED ANALYSIS OF MICROMECHANICAL BEHAVIOR OF STEEL, Zheng Zheng
Yi, South China University of Technology, Guangzhou, China; and Chen Zhi
Ping, Guangdong Industrial University, Guangzhou, China.
SESSION W10: INDUSTRIAL APPLICATIONS
Thursday Afternoon, April 11
Golden Gate B3
1:30 P.M. W10.1
VOLUMETRIC AND THERMAL PROPERTIES OF ASPHALTENES FROM MOLECULAR DYNAMICS
SIMULATIONS, Mamadou S. Diallo, Tahir Cagin, Beckman Institute,
California Institute of Technology, Materials and Process Simulation Center,
Pasadena, CA; Jean-Loup Faulon, Sandia National Laboratories, Albuquerque, NM;
Mario Blanco, Beckman Institute, California Institute of Technology, Materials
and Process Simulation Center, Pasadena, CA; Jacob Shen, SAUDI Aramco, Lab
R&D Center, Dhahran, Saudi Arabia; and William A. Goddard III, Beckman
Institute, California Institute of Technology, Materials and Process Simulation
Center, Pasadena, CA.
1:45 P.M. W10.2
INTERACTIONS OF A LITHIUM SALT WITH MODEL ETHERS, Grant D. Smith
University of Missouri, Department of Chemical Engineering, Columbia, MO;
Richard L. Jaffe and Harry Partridge, NASA Ames Resource Center, Computational
Chemical, Moffett Field, CA.
2:00 P.M. W10.3
EFFECT OF CROSSLINKER ON STRUCTURE AND STABILITY OF THE EPOXY RESIN/METAL OXIDE
INTERFACE, I. Yarovsky and E. Evans, BHP Research, Melbourne
Laboratories, Mulgrave, Australia.
2:15 P.M. W10.4
OXYGEN PERMEATION MECHANISM IN Sr-Fe-Co-O DENSE CERAMIC MEMBRANES,
B. Ma, C.-C. Chao, J.-H. Park, Energy Technology Division, Argonne
National Laboratory, Argonne, IL; C.W. Segre, Illinois Institute of Technology,
Department of Physics, Chicago, IL; and U. Balachandran, Energy Technology
Division, Argonne National Laboratory, Argonne, IL.
2:30 P.M. W10.5
FROM FIRST PRINCIPLES TO FINAL PRODUCT QUALITY IN SPRAY FORMING, George
Antipas and J.D. Hunt, University of Oxford, Department of Materials,
Oxford, United Kingdom.
2:45 P.M. W10.6
KINETIC MODELING OF THE SOLDERING REACTION BETWEEN EUTECTIC SnPb AND Cu
ACCOMPANIED BY RIPENING, H.K. Kim and K.N. Tu, University of California,
Los Angeles, Department of Materials Science and Engineering, Los Angeles,
CA.
The following exhibitors have identified their products and services as
directly related to your research:
Academic Press
American Institute of Physics
Continental Electronics Corp.
Elsevier Science, Inc.
IOP Publishing, Inc.
Kluwer Academic Publishers
Lambda Technologies, Inc.
Quesant Instrument Corp.
See page 6 for a complete list of exhibitors.