Symposium P—Materials Theory, Simulations, and Parallel Algorithms
Chairs
Efthimios Kaxiras, Harvard University
Priya Vashishta, Louisiana State University
John Joannopoulos, Massachusetts Institute of Technology
Rajiv K. Kalia, Louisiana State University
*Invited Paper
SESSION P1: ADVANCES IN COMPUTATIONAL METHODS - I
Chair: John Joannopoulos
Monday Morning, November 27
Essex South (W)
8:30 A.M. *P1.1
THE EXPANDING ROLE OF COMPUTER EXPERIMENTS IN MATERIALS SCIENCE ISSUES, Volker
Heine, Cavendish Laboratory, Cambridge, United Kingdom.
9:00 A.M. P1.2
THE SEISM PROJECT: A SOFTWARE ENGINEERING INITIATIVE FOR THE STUDY OF
MATERIALS, G. Mula, C. Angius, F. Casula, G. Maxia, M. Porcu and Jinlong Yang,
University of Cagliari, Dipartimento di Sciennze Fisiche, Cagliari, Italy.
9:15 A.M. P1.3
POLARIZATION, DYNAMICAL CHARGE, AND BONDING IN PARTLY COVALENT POLAR
INSULATORS, R. Resta, Università di Trieste, Departimento di Fisica
Teorica, Trieste, Italy; S. Massidda, Università di Cagliari,
Dipartimento di Fisica, Cagliari, Italy; M. Posternak and A. Baldereschi, EPF
Lausanne, Institut de Physique Appliquée, Lausanne, Switzerland.
9:30 A.M. P1.4
MODELING OF COARSENING IN OPEN SYSTEMS - A SELF ORGANIZATION PROCESS FOUND BY
COMPUTER SIMULATIONS, S. Reiss and K.-H. Heinig, Research Center Rossendorf
Inc. Dresden, Germany.
9:45 A.M. P1.5
LINEAR RESPONSE CALCULATIONS OF THE ELECTRON-PHONON COUPLING AND THE FREE
ENERGIES OF DEFECTS, Andrew A. Quong, Sandia National Laboratories, Livermore,
CA; and Amy Y. Liu, Georgetown University, Department of Physics, Washington,
DC.
10:00 A.M. BREAK
SESSION P2: ADVANCES IN COMPUTATIONAL METHODS - II
Chair: Efthimios Kaxiras
Monday Morning, November 27
Essex South (W)
DAVID TURNBULL AWARD LECTURE
10:15 A.M. *P2.1
Didier de Fontaine, University of California, Berkeley, Department of Materials
Science and Engineering, Berkley, CA.
11:00 A.M. *P2.2
A MIXED-SPACE IMAGINARY-TIME FORMALISM FOR DIELECTRIC RESPONSES AND ELECTRON
EXCITATION ENERGIES IN SOLIDS, Steven G. Louie, University of California at
Berkeley, Department of Physics and Materials Science Division, Lawrence
Berkeley Laboratory, Berkeley, CA.
11:30 A.M. *P2.3
AB-INITIO PATH INTEGRALS, M. Parrinello, Max-Planck Institute fur
Festkorperforschung, Stuttgart, Germany.
SESSION P3: ADVANCES IN COMPUTATIONAL
METHODS - III
Chair: Bruce Harmon
Monday Afternoon, November 27
Essex South (W)
1:30 P.M. *P3.1
SIMULATING PROPERTIES OF CLUSTERS AT FINITE TEMPERATURES WITH FINITE DIFFERENCE
METHODS, J.R. Chelikowsky, X. Jing, University of Minnesota, Department of
Chemical Engineering and Materials Science, Minnesota Supercomputer Institute,
Minneapolis, MN; and N. Binggeli, Institut Romand de Recherche Numérique
en Physique des Matériaux (IRRMA), Lausanne, Switzerland.
2:00 P.M. P3.2
HIGH-PRESSURE THERMOELASTIC PROPERTIES OF OXIDES, SULFIDES AND NITRIDES FROM
FIRST PRINCIPLES, A. Chizmeshya and G.H. Wolf, Arizona State University,
Department of Chemistry and Biochemistry, Tempe, AZ.
2:15 P.M. P3.3
AB INITIO STUDY OF CHARACTER OF COPPER OXIDES WITHIN LOCAL DENSITY
APPROXIMATION, S.V. Stolbov, Rostov State University, Institute of Physics,
Rostov-on-Don, Russia.
2:30 P.M. *P3.4
ACCURATE DESCRIPTION OF THE ELECTRONIC STRUCTURE OF MOLECULES, Thom H. Dunning
Jr., Pacific Northwest Laboratory, Environmental Molecular Sciences, Richland,
WA.
3:00 P.M. BREAK
SESSION P4: ADVANCES IN COMPUTATION METHODS - IV
Chair: Bernard R. Cooper
Monday Afternoon, November 27
Essex South (W)
3:30 P.M. *P4.1
TIGHT-BINDING TOTAL ENERGY CALCULATIONS FOR METALS, D.A. Papaconstantopoulos
and M.J. Mehl, Naval Research Laboratory, Washington, DC.
4:00 P.M. P4.2
REAL-SPACE TIGHT-BINDING ELECTRONIC STRUCTURE APPROACH TO THE STUDY OF
AMORPHOUS MATERIALS, P.E.A. Turchi, Lawrence Livermore National Laboratory,
Materials Science and Technology Division, Livermore, CA; and D. Mayou,
LEPES-CNRS, Grenoble, France.
4:15 P.M. P4.3
MERCURY: FIRST-PRINCIPLES AND TIGHT-BINDING CALCULATIONS, Michael J. Mehl,
Naval Research Laboratory, Complex Systems Theory Branch, Washington, DC.
4:30 P.M. P4.4
TIGHT-BINDING MODELS FOR C/Si/Ge, James L. Mercer, Sandia National
Laboratories, Albuquerque, NM.
4:45 P.M. P4.5
A TIGHT-BINDING MODEL BEYOND TWO-CENTER APPROXIMATION, C.Z. Wang, M.S. Tang,
C.T. Chan and K.M. Ho, Iowa State University, Ames Laboratory, Department of
Physics, Ames, IA.
SESSION P5: PARALLEL ALGORITHMS AND APPLICATIONS
Chair: Jerzy Bernholc
Tuesday Morning, November 28
Essex South (W)
9:00 A.M. *P5.1
FAST ALGORITHMS FOR COMPOSITE MATERIALS, L. Greengard, New York University,
Courant Institute of Mathematical Sciences, New York, NY.
9:30 A.M. P5.2
MOLECULAR DYNAMICS SIMULATIONS OF A SILOXANE-BASED LIQUID CRYSTAL USING AN
IMPROVED FAST MULTIPOLE ALGORITHM IMPLEMENTATION, Alan McKenney, Ruth Pachter,
Soumya Patnaik and W. Wade Adams, Wright Laboratory, Materials Directorate,
Wright-Patterson Air Force Base, OH.
9:45 A.M. P5.3
MONTE CARLO SIMULATIONS OF INTERFACIAL SEGREGATION IN OXIDES, Corbett C.
Battaile, University of Michigan, Department of Materials Science and
Engineering, Ann Arbor, MI; Reza Najafabadi, Knolls Atomic Power Laboratory,
Schenectady, NY; and David J. Srolovitz, University of Michigan, Department of
Materials Science and Engineering, Ann Arbor, MI.
10:00 A.M. P5.4
A NOVEL PARALLEL IMPLEMENTATION OF TIGHT-BINDING MOLECULAR DYNAMICS BASED ON
REORDERING OF ATOMS AND LANCZOS EIGENSOLVER, L. Colombo, University of Milano,
Dipartimento di Fisica, Milano, Italy; D. Marc and W. Sawyer, Swiss Scientific
Computing Center, Manno, Switzerland.
10:15 A.M. P5.5
MASSIVELY PARALLEL MOLECULAR DYNAMICS SIMULATIONS FOR MANY-BODY POTENTIALS,
L.T. Wille, C.F. Cornwell and W.C. Morrey, Florida Atlantic University,
Department of Physics, Boca Raton, FL.
10:30 A.M. BREAK
SESSION P6: PARALLEL ALGORITHMS AND
APPLICATIONS II
Chair: Thomas L. Beck
Tuesday Morning, November 28
Essex South (W)
10:45 A.M. *P6.1
AB-INITIO MOLECULAR DYNAMICS OF ORGANIC COMPOUNDS ON A MASSIVELY PARALLEL
COMPUTER, François Gygi, IRRMA, Lausanne, Switzerland.
11:15 A.M. P6.2
ACRES: ADAPTIVE COORDINATE REAL-SPACE ELECTRONIC STRUCTURE, N.A. Modine, Gil
Zumbach, Harvard University, Department of Physics, Cambridge, MA; and
Efthimios Kaxiras, Harvard University, Department of Physics and Division of
Applied Sciences, Cambridge, MA.
11:30 A.M. P6.3
PARALLEL STRUCTURED ADAPTIVE REAL-SPACE METHODS FOR THE SOLUTION OF THE LDA
EQUATIONS FOR MATERIALS APPLICATIONS, Scott R. Kohn, Ryoichi Kawai, Scott B.
Baden, M. Elizabeth G. Ong and John H. Weare, University of California,
Department of Chemistry, La Jolla, CA.
11:45 A.M. *P6.4
ELECTRONIC STRUCTURE CALCULATIONS ON A REAL SPACE MESH WITH MULTIGRID
ACCELERATION, D.J. Sullivan, E.L. Briggs, C.J. Brabec and J. Bernhole, North
Carolina State University, Department of Physics, Raleigh, NC.
SESSION P7: PARALLEL ALGORITHMS AND
APPLICATIONS - III
Chair: Dale D. Koelling
Tuesday Afternoon, November 28
Essex South (W)
1:30 P.M. *P7.1
A MASSIVELY PARALLEL ORDER-N MULTIPLE SCATTERING LDA METHOD, G. Malcolm Stocks,
Yang Wang, D.M.C. Nicholson, W.A. Shelton, Oak Ridge National Laboratory, Oak
Ridge, TN; and Z. Szotek and W.M. Temmerman, Daresbury Laboratory, Daresbury,
United Kingdom.
2:00 P.M. P7.2
MIXED APPROACH TO INCORPORATE SELF-CONSISTENCY INTO ORDER-N LCAO METHODS, J.M.
Soler, E. Artacho, Universidad Autónoma de Madrid, Departimento
Física de Mat. Cond., Madrid, Spain; and P. Ordejón, University
of Illinois at Urbana-Champaign, Department of Physics, Urbana, IL.
2:15 P.M. P7.3
VARIATIONAL MONTE CARLO ON A PARALLEL ARCHITECTURE: AN APPLICATION TO GRAPHITE,
M. Menchi, A. Bosin, Università di Cagliari, Dipartimento di Scienze
Fisiche, Cagliari, Italy; and S. Fahy, University College Cork, Physics
Department, Cork, Ireland.
2:30 P.M. P7.4
GRADIENT-DRIVEN DIFFUSION USING DUAL CONTROL VOLUME GRAND CANONICAL MOLECULAR
DYNAMICS (DCV-GCMD), Frank van Swol and Grant Heffelfinger, Sandia National
Laboratories, Albuquerque, NM.
2:45 P.M. P7.5
A NOVEL METHOD FOR SIMULATING THE STRUCTURE OF AMORPHOUS MATERIALS, Behnam
Vessal, Biosym Technologies, San Diego, CA; and Adrian C. Wright, Reading
University, J.J. Thomson Physical Laboratory, Reading, United Kingdom.
3:00 P.M. BREAK
SESSION P8: PARALLEL ALGORITHMS
AND APPLICATIONS - IV
Chair: Ruth Pachter
Tuesday Afternoon, November 28
Essex South (W)
3:30 P.M. *P8.1
DESIGNER WAVELETS FOR AB INITIO ELECTRONIC STRUCTURE CALCULATIONS, T.A. Arias,
Massachusetts Institute of Technology, Department of Physics, Cambridge, MA.
4:00 P.M. P8.2
TIGHT-BINDING INITIALIZATION FOR GENERATING HIGH-QUALITY INITIAL WAVE
FUNCTIONS: APPLICATION TO DEFECTS AND IMPURITIES IN GaN, Jörg Neugebauer
and Chris G. Van de Walle, Xerox PARC, Palo Alto, CA.
4:15 P.M. P8.3
AB INITIO CALCULATIONS FOR SiC-A1 INTERFACES BY CONJUGATE-GRADIENT TECHNIQUES,
Masanori Kohyama, Osaka National Research Institute, Department of Material
Physical, Ikeda, Japan.
4:30 P.M. P8.4
INTERFACIAL ENERGIES VIA -INTEGRATION, J.V. Lill and Jeremy Q. Broughton, Naval
Research Laboratory, Complex Systems Theory Branch, Washington, DC.
4:45 P.M. P8.5
O(N) SCALING SIMULATIONS OF SILICON BULK AND SURFACE PROPERTIES BASED ON A
NON-ORTHOGONAL TIGHT-BINDING HAMILTONIAN, Noam Bernstein, Harvard University,
Division of Applied Sciences, Cambridge, MA; and Efthimios Kaxiras, Harvard
University, Harvard University, Department of Physics, Cambridge, MA.
JOINT SESSION P9/Q4: FRACTURE AND
BRITTLE/DUCTILE BEHAVIOR - I & II
Chairs: Priya Vashishta and Nghi Q. Lam
Wednesday Morning, November 29
Essex South (W)
8:30 A.M. *P9.1/Q4.1
INSTABILITY DYNAMICS OF FRACTURE VIA PARALLEL MOLECULAR DYNAMICS, Farid F.
Abraham, IBM Almaden Research Center, San Jose, CA.
9:00 A.M. P9.2/Q4.2
DYNAMIC SIMULATION OF CRACK PROPAGATION WITH DISLOCATION EMISSION AND
MIGRATION, N. Zacharopoulos, D.J. Srolovitz, University of Michigan, Department
of Materials Science and Engineering, Ann Harbor, MI; R.A. LeSar, Los Alamos
National Laboratory, Los Alamos, NM; and P.M. Anderson, Ohio State University,
Department of Materials Science and Engineering, Colombus, OH.
9:15 A.M. P9.3/Q4.3
MOLECULAR DYNAMIC SIMULATIONS OF DISLOCATION NUCLEATION ON VICINAL SURFACES, J.
Kapp and Karl Sieradzki, Arizona State University, Tempe, AZ.
9:30 A.M. *P9.4/Q4.4
DYNAMICS AND MORPHOLOGY OF CRACKS IN SILICON NITRIDE FILMS: A
MOLECULAR-DYNAMICS STUDY, Aiichiro Nakano, Rajiv K. Kalia and Priya Vashista,
Louisiana State University, Concurrent Computing Laboratory for Materials
Simulations, Baton Rouge, LA.
10:00 A.M. BREAK
10:30 A.M. *P9.5/Q4.5
SIGNIFICANT AND INCIDENTAL CHARACTERISTICS OF DISLOCATION CORES IN METALLIC
MATERIALS, V. Vitek, University of Pennsylvania, Department of Materials
Science and Engineering, Philadelphia, PA.
11:00 A.M. P9.6/Q4.6
SIMULATION OF DISLOCATIONS IN ORDERED Ni3Al BY ATOMIC STIFFNESS MATRIX METHOD,
Y.E. Hsu and T.K. Chaki, State University of New York, Department of Mechanical
Engineering, Buffalo, NY.
11:15 A.M. P9.7/Q4.7
REPRESENTATION OF FINITE CRACKS BY DISLOCATION PILEUPS: AN APPLICATION TO
ATOMISTIC SIMULATION OF FRACTURE, Vijay Shastry and Diana Farkas, Virginia
Tech, Department of Materials Science and Engineering, Blacksburg, VA.
11:30 A.M. P9.8/Q4.8
MULTIPLE-SCALE QUASI-CONTINUUM FINITE ELEMENT ANALYSIS OF DEFECTS IN CRYSTALS,
E.B. Tadmor, Brown University, Department of Engineering, Providence, RI; M.
Ortiz, California Institute of Technology, Graduate Aeronautical Labs,
Pasadena, CA; and R. Phillips, Brown University, Department of Engineering,
Providence, RI.
11:45 A.M. P9.9/Q4.9
MECHANISM OF THERMALLY ASSISTED CREEP CRACK GROWTH, Leonardo Golubovic and
Dorel Moldovan, West Virginia University, Department of Physics, Morgantown,
WV.
JOINT SESSION P10/Q5: FRACTURE AND
BRITTLE/DUCTILE BEHAVIOR - III & IV
Chairs: Rajiv K. Kalia and James B. Adams
Wednesday Afternoon, November 29
Essex South (W)
1:30 P.M. *P10.1/Q5.1
CRACKS ON INTERFACES, Robb Thomson, National Institute of Standards and
Technology, Materials Science and Engineering Laboratory, Gaithersburg, MD.
2:00 P.M. P10.2/Q5.2
SIMULATION OF POLYGONIZATION IN ARRAYS OF LIKE-SIGN DISLOCATIONS, D.B. Barts
and A.E. Carlsson, Washington University, Department of Physics, St. Louis,
MO.
2:15 P.M. P10.3/Q5.3
LEDGE EFFECTS ON DISLOCATION EMISSION AT A CRACK TIP: A FIRST-PRINCIPLES STUDY,
Yu-Min Juan, Harvard University, Division of Applied Sciences, Cambridge, MA;
Efthimios Kaxiras, Harvard University, Department of Physics and Division of
Applied Sciences, Cambridge, MA; and Yuemin Sun, Harvard University, Division
of Applied Sciences, Cambridge, MA.
2:30 P.M. P10.4/Q5.4
SIMULATION OF DYNAMICS OF PUNCHING OF THIN FILMS, K. Kogure, Masao Doyama, M.
Miyazaki, K. Tanaka and T. Uzaki, Nishi-Tokyo University, Department of
Materials, Yamanashi, Japan.
2:45 P.M. P10.5/Q5.5
FINITE ELEMENT ANALYSIS OF INDENTATION - THE ROLE OF MICRO-LENGTH SCALE, John
Y. Shu, University of California, Lawrence Livermore National Laboratory,
Chemistry and Materials Science Department, Livermore, CA; and Norman A. Fleck,
Cambridge University, Engineering Department, Cambridge, United Kingdom.
3:00 P.M. BREAK
3:30 P.M. *P10.6/Q5.6
MIXED ATOMISTIC/CONTINUUM MODELS OF DEFORMATION IN SOLIDS, Rob Phillips, Brown
University, Department of Engineering, Providence, RI.
4:00 P.M. P10.7/Q5.7
GRAIN BOUNDARY DIFFUSION EFFECTS IN POLYCRYSTALLINE MICROSTRUCTURES, Thomas P.
Swiler, Elizabeth A. Holm, Sandia National Laboratories, Physical and Joining
Metallurgy, Albuquerque, NM; and Craig R. Schardt, University of Florida,
Department of Materials Science and Engineering, Gainesville, FL.
4:15 P.M. P10.8/Q5.8
EFFECT OF CRACK BLUNTING ON SUBSEQUENT CRACK PROPAGATION, J. Schiøtz,
A.E. Carlsson, Washington University, Department of Physics, St. Louis, MO; and
Robb Thomson, National Institutes of Standards and Technology, Gaithersburg,
MD.
4:30 P.M. P10.9/Q5.9
ENERGETICS OF CRYSTALLINE SLIP: IMPROVEMENTS TO THE PEIERLS FRAMEWORK, R.
Miller, R. Phillips, Brown University, Department of Engineering, Providence,
RI; and M. Ortiz, California Institute of Technology, Graduate Aeronautical
Labs, Pasadena, CA.
4:45 P.M. P10.10/Q5.10
THE STRUCTURE AND ENERGETICS OF DISLOCATION LOOPS, Vijay B. Shenoy and Rob
Phillips, Brown University, Department of Engineering, Providence, RI.
SESSION P11: POSTER SESSIONS
THEORY AND SIMULATIONS I
Chair: Kenji Tsuruta
Wednesday Evening, November 29
8:00 P.M.
America Ballroom (W)
P11.1 FIRST-PRINCIPLES SIMULATIONS OF INTERSTITIAL ATOMS IN IONIC SOLIDS,
E.A. Kotomin, A. Svane, T. Brudevoll, W. Schulz, N.E. Christensen, Aarhus
University, Institute of Physics and Astronomy, Aarhus, Denmark.
P11.2 SIMULATION OF FUNDAMENTAL ELECTRONIC AND RELATED PROPERTIES OF SOLIDS
(SFERPS): APPLICATION TO SILICON BASED NANOSIZE STRUCTURES, A.N. Holod, A.B.
Filonov, G.V. Petrov and V.E. Borisenko, Belarusian State University of
Informatics and Radioelectronics, Minsk, Belarus.
P11.3 FIRST-PRINCIPLES CALCULATION OF Ag-Cu ALLOY, Soo-Jin Park and John P.
Stark, University of Texas at Austin, Center for Materials Science and
Engineering, Austin, TX.
P11.4 HYDROGEN DIFFUSION IN QUARTZ: A MOLECULAR DYNAMICS INVESTIGATION, A.
Bongiorno and L. Colombo, University of Milano, Department of Physics, Milano,
Italy.
P11.5 INVESTIGATION OF CRYSTALLINE QUARTZ AND MOLECULAR SILICON-OXYGEN
COMPOUNDS WITH A SIMPLIFIED LCAO-LDA METHOD, R. Kaschner, Th. Frauenheim, Th.
Köhler, Technische Universität Chemnitz-Zwickau, Theoretische Physik
III, Chemnitz, Germany; and G. Seifert, Technische Universität Dresden,
Institut für Theoretische Physik, Dresden, Germany.
P11.6 CALCULATION OF ELECTROMAGNETIC CONSTITUTIVE PARAMETERS OF INSULATING
MAGNETIC MATERIALS WITH CONDUCTING INCLUSIONS, Rick Moore and Eric Kuster,
Georgia Tech Research Institute, Signature Technology Laboratory, Atlanta,
GA.
P11.7 THE DESCRIPTION OF PLASTIC DEFORMATION IN THE DISORDERED MEDIA, Oleg
V. Gendelman and Leonid I. Manevitch, Russian Academy of Sciences, Institute of
Chemical Physics, Moscow, Russia.
P11.8 HYDROGENATION EFFECTS ON STRUCTURES OF SILICON CLUSTERS, Takehide
Miyazaki, Ivan Stich, Tsuyoshi Uda and Kiyoyuki Terakura, NAIR, Joint Research
Center for Atom Technology, Tsukuba, Japan.
P11.9 AB-INITIO AND MODEL CALCULATIONS ON DIFFERENT PHASES OF ZIRCONIA, U.
Schönberger, M. Wilson and M.W. Finnis, Max-Planck-Institut für
Metallforschung, Stuttgart, Germany.
P11.10 FIRST-PRINCIPLES TOTAL-ENERGY CALCULATIONS OF THE ELASTIC CONSTANTS
OF THE NICKEL-BASED L12 INTERMETALLICS, D. Iotova, S.N. Sun, N. Kioussis and
S.P. Lim, California State University, Department of Physics and Astronomy,
Northridge, CA.
P11.11 THE UNIFIED MODEL OF FRACTURE IN BRITTLE SOLIDS, Vladislav Skorokhod
and Vladimir D. Krstic, Queen's University, Department of Materials and
Metallurgical Engineering, Ontario, Canada.
P11.12 MOLECULAR DYNAMICS SIMULATIONS OF HYDROGENATED AMORPHOUS SILICON THIN
FILM GROWTH, Tatsuya Ohira, Osamu Ukai, Shohei Noda, Mitsubishi Heavy
Industries, Ltd., Advanced Technology Research Center, Yokohama, Japan;
Yoshiaki Takeuchi, Masayoshi Murata and Hirohisa Yoshida, Mitsubishi Heavy
Industries, Ltd., Advanced Technology Research Center, Nagasaki, Japan.
P11.13 THE Zn AND Ni DOPING EFFECT ON THE YBa2Cu3O7-x ELECTRON SUBSYSTEM
FROM FIRST PRINCIPLES, S.V. Stolbov, Rostov State University, Institute of
Physics, Rostov-on-Don, Russia.
P11.14 AN AB INITIO STUDY OF SILICON-CARBIDE NANO-CLUSTERS: GROUND STATE AND
OPTICAL PROPERTIES, J.L. Gavartin and C.C. Matthai, University of Wales College
of Cardiff, Department of Physics and Astronomy, Cardiff, United Kingdom.
P11.15 AB-INITIO CALCULATIONS OF THE ELECTRONIC STRUCTURE AND PROPERTIES OF
TITANIUM CARBOSULFIDE, Bala Ramalingam, Michael E. McHenry, Warren M. Garrison
Jr., Carnegie Mellon University, Department of Materials Science and
Engineering, Pittsburgh, PA; and James M. MacLaren, Tulane University,
Department of Physics, New Orleans, LA.
P11.16 MELTING OF A MOLECULAR CRYSTAL: A MOLECULAR DYNAMICS SIMULATION,
P.W.-C. Kung, J.T. Books, Albemarle Corporation, Baton Rouge, LA; S.M. Levine,
B. Vessal, J.M. Newsam, Biosym Technologies, Inc., San Diego, CA; and M.L.
Klein, University of Pennsylvania, Philadelphia, PA.
P11.17 ELECTRONIC STRUCTURE STUDIES OF B2-TYPE TRANSITION METAL ALUMINIDES,
G.A. Botton, University of Cambridge, Department of Materials Science,
Cambridge, United Kingdom; G.Y. Guo, W.M. Temmerman, Z. Szotek, Daresbury
Laboratory, Department of Theory and Computational Science, Warrington, United
Kingdom; C.J. Humphreys, University of Cambridge, Department of Materials
Science, Cambridge, United Kingdom; Yang Wang, G.M. Stocks, W.A. Shelton and
D.M.C. Nicholson, Oak Ridge National Laboratory, Oak Ridge, TN.
P11.18 EMBEDDED ATOM POTENTIALS IN FCC METALS, Masao Doyama, Y. Kogure, T.
Furuta and K. Kunitomi, Nishi-Tokyo University, Department of Materials,
Yamanashi, Japan.
P11.19 DISSOCIATIVE ADSORPTION AND DESORPTION PROCESSES OF Cl2/GaAs(001)
SURFACES, Takahisa Ohno, National Research Institute for Metals, Ibaraki,
Japan.
P11.20 MECHANIC PROPERTIES OF Si3N4 CERAMICS SINTERED FROM NANO-SIZE
CRYSTALLINE AND AMORPHOUS CLUSTERS, Jinghan Wang, Rajiv K. Kalia and Priya
Vashista, Louisiana State University, Concurrent Computing Laboratory for
Materials Simulations, Baton Rouge, LA.
P11.21 STRUCTURE, MECHANICAL PROPERTIES, AND THERMAL CONDUCTIVITY OF
AMORPHOUS SILICON NITRIDE VIA MOLECULAR DYNAMICS, Andrey Omeltchenko, Aiichiro
Nakano, Rajiv K. Kalia and Priya Vashista, Louisiana State University,
Concurrent Computing Laboratory for Materials Simulations, Baton Rouge, LA.
P11.22 ANOMALOUS BEHAVIOR OF THE INTERMEDIATE RANGE CORRELATIONS IN
AMORPHOUS SILICA UNDER PRESSURE, José P. Rino Universidade Federal de
São Carlos, São Carlos, Brazil; Gonzalo Gutierrez, Pont.
Universidad Catolica de Chile, Faculdad de Fisica, Santiago, Chile; Ingvar
Ebbsjö, Studsvik Neutron Research Laboratory, Nyköping, Sweden, Rajiv
K. Kalia and Priya Vashista, Louisiana State University, Concurrent Computing
Laboratory for Materials Simulations, Baton Rouge, LA.
P11.23 AB INITIO SIMULATION OF THE Ag/MgO INTERFACE STRUCTURE, E. Heifets,
E. Kotomin, University of Latvia, Riga, Latvia; R. Orlando, R. Dovesi and C.
Pisani, University of Turin, Turin, Italy.
P11.24 AN AB INITIO STUDY OF C20: GEOMETRY AND VIBRATION FREQUENCIES,
Zhiqiang Wang, Paul N. Day and Ruth Pachter, Wright Laboratory, Materials
Directorate, Wright-Patterson Air Force Base, OH.
P11.25 LOCAL ENVIRONMENT EFFECTS ON THE MAGNETISM OF CuNi ALLOYS, Yang Wang,
William A. Shelton, G. Malcolm Stocks, Donald M.C. Nicholson, Oak Ridge
National Laboratory, Oak Ridge, TN; Z. Szotek and Walter M. Temmerman,
Daresbury Laboratory, Warrington, United Kingdom.
SESSION P12: LARGE SCALE DEFECTS AND FRACTURE - I
Chair: John R. Smith
Thursday Morning, November 30
Essex South (W)
8:30 A.M. *P12.1
ATOMISTICS OF DISLOCATION MOBILITY, Vasily V. Bulatov, Sidney Yip and Ali S.
Argon, Massachusetts Institute of Technology, Cambridge, MA.
9:00 A.M. P12.2
FIRST PRINCIPLES SIMULATIONS OF SILICON NANOINDENTATION, Ruben Perez and
Michael C. Payne, University of Cambridge, Theory of Condensed Matter,
Cavendish Laboratory, Cambridge, United Kingdom.
9:15 A.M. P12.3
TIGHT-BINDING STUDY OF TILT GRAIN BOUNDARY STRUCTURES IN DIAMOND, James R.
Morris, Kai-Ming Ho, Iowa State University, Ames Laboratory, Department of
Physics, Ames, IA; and C.L. Fu, Oak Ridge National Laboratory, Metals and
Ceramics Division, Oak Ridge, TN.
9:30 A.M. *P12.4
AB-INITIO CALCULATIONS FOR DISLOCATION KINKS IN SILICON, J. Spence, Y. Huang,
O. Sankey, H. Alexander and H. Kolar, Arizona State University, Department of
Physics, Tempe, AZ.
10:00 A.M. BREAK
SESSION P13: LARGE SCALE DEFECTS AND FRACTURE - II
Chair: Larry W. Burggraf
Thursday Morning, November 30
Essex South (W)
10:30 A.M. *P13.1
LARGE SCALE MOLECULAR DYNAMICS STUDY OF AMORPHOUS CARBON ON PARALLEL MACHINES,
Jin Yu, Andrey Omeltchenko, Rajiv K. Kalia, Priya Vashista, Louisiana State
University, Concurrent Computing Laboratory for Materials Simulations, Baton
Rouge, LA; Donald W. Brenner, North Carolina State University, Department of
Materials Science and Engineering, Raleigh, NC.
11:00 A.M. P13.2
FIRST PRINCIPLES SIMULATION OF GRAIN BOUNDARY SLIDING, C. Molteni, G.P.
Francis, M.C. Payne and V. Heine, University of Cambridge, Cavendish
Laboratory, Physics Department, Cambridge, United Kingdom.
11:15 A.M. P13.3
ATOMIC-SCALE SIMULATIONS OF THE ADHESION AND TRIBOLOGY AT METAL-METAL OXIDE
INITERFACES, J.W. Mintmire and F.H. Streitz, Naval Research Laboratory,
Washington, DC.
11:30 A.M. P13.4
SIMULATION OF GRAIN-BOUNDARY FRACTURE: PLANAR DECOHESION AND PLASTICITY
PHENOMENA, F.Cleri, ENEA, Roma, Italy; D. Wolf and S.R. Phillpot, Argonne
National Laboratory, Materials Science Division, Argonne, IL; and S. Yip,
Massachusetts Institute of Technology, Cambridge, MA.
11:45 A.M. P13.5
MOLECULAR-DYNAMICS SIMULATION OF GRAIN BOUNDARY MIGRATION, B. Schönfelder,
Argonne National Laboratory, Materials Science Division, Argonne, IL and RWTH
Aachen, Institut für Metallkunde und Metallphysik, Aachen, Germany; S.R.
Phillpot, D. Wolf, Argonne National Laboratory, Materials Science Division,
Argonne, IL; and G. Gottstein, RWTH Aachen, Institut für Metallkunde und
Metallphysik, Aachen, Germany.
SESSION P14: THERMODYNAMIC STABILITY OF
MATERIALS - I
Chair: Bradley P. Feuston
Thursday Afternoon, November 30
Essex South (W)
1:30 P.M. *P14.1
DIRECT SIMULATION OF NEXT GENERATION MEMS DEVICES, J.O. Broughton, Naval
Research Laboratory, Complex Systems Theory Branch, Washington, DC.
2:00 P.M. P14.2
AB INITIO SIMULATIONS OF LIQUID NASN AND NASB ALLOYS: ZINTL ANIONS AND NETWORK
FORMATION, R. Kaschner, M. Schöne and G. Seifert, Technische
Universität Dresden, Institut für Theoretische Physik, Dresden,
Germany.
2:15 P.M. P14.3
A GENERAL MODEL TO PREDICT DEFECT ARRANGEMENTS IN COMPLEX OXIDES: APPLICATION
TO DEFECT FLUORITES, Patrick D. Tepesch and Gerbrand Ceder, Massachusetts
Institute of Technology, Department of Materials Science and Engineering,
Cambridge, MA.
2:45 P.M. *P14.4
LATTICE INSTABILITIES, ANHARMONICITY AND PHASE TRANSITIONS IN PbTiO3 AND
PbZrO3: AN AB INITIO STATISTICAL MECHANICS STUDY, Karin M. Rabe and Umesh V.
Waghmare, Yale University, Department of Applied Physics, New Haven, CT.
3:00 P.M. BREAK
SESSION P15: THERMODYNAMIC STABILITY
OF MATERIALS - II
Chair: Stephen H. Garofalini
Thursday Afternoon, November 30
Essex South (W)
3:30 P.M. *P15.1
UNIFICATION OF TWO CRITERIA DUE TO BORN: STABILITY AND MELTING, Jinghan Wang,
S. Yip, Massachusetts Institute of Technology, Cambridge, MA; Simon Phillpot
and Dieter Wolf, Argonne National Laboratory, Argonne, IL.
4:00 P.M. P15.2
HOW AND WHEN TO INCLUDE THE LATTICE VIBRATIONS IN THE STUDIES OF PHASE
STABILITY OF SUBSTITUTIONAL ALLOYS: METHODS AND TRENDS, Gerardo D. Garbulsky
and Gerbrand Ceder, Massachusetts Institute of Technology, Department of
Materials Science and Engineering, Cambridge, MA.
4:15 P.M. P15.3
MOLECULAR DYNAMICS STUDY OF STRUCTURAL TRANSITIONS AND MELTING IN TWO
DIMENSIONS, L.L. Boyer, Naval Research Laboratory, Complex Systems Theory
Branch, Washington, DC.
4:30 P.M. P15.4
EVIDENCE OF HEXATIC PHASE FORMATION IN TWO-DIMENSIONAL LENNARD-JONES BINARY
ARRAYS, Mo Li and William L. Johnson, W.M. Keck Laboratory, California
Institute of Technology, Pasadena, CA; and William A. Goddard, Molecular and
Materials Simulations Center, Beckman Institute, California Institute of
Technology, Pasadena, CA.
4:45 P.M. P15.5
COMPUTER SIMULATION OF PHASE SEPARATION IN BINARY FLUID MIXTURES, M.F. Gyure,
Boston University, Center for Polymer Studies, Boston, MA, and Hughes Research
Laboratories, Malibu, CA; and P. Ossadnik, Boston University, Center for
Polymer Studies, Boston, MA, and Thinking Machines Corporation, Cambridge,
MA.
SESSION P16: POSTER SESSIONS
THEORY AND SIMULATIONS II
Chair: Jinhang Wang
Thursday Evening, November 30
8:00 P.M.
America Ballroom (W)
P16.1 AB INITIO STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF SOLID
CUBANE, Steven L. Richardson, Howard University, Department of Electrical
Engineering and Materials Science Research Center, School of Engineering,
Washington, DC; and José Luís Martins, INESC, Lisbon,
Portugal.
P16.2 A SEMIEMPIRICAL METHODOLOGY TO SIMULATE LIQUID, AMORPHOUS AND
CRYSTALLINE BULK AND SURFACE STATES OF COVALENTLY BONDED MATERIALS, L.
René Corrales, Pacific Northwest Laboratory, Environmental Molecular
Sciences Laboratory, Richland, WA.
P16.3 A SEMI-EMPIRICAL METHODOLOGY TO STUDY BULK SILICA SYSTEM, Ai Chen and
L. René Corrales, Pacific Northwest Laboratory, Environmental Molecular
Sciences Laboratory, Richland, WA.
P16.4 COMPUTER SIMULATION OF CLUSTER ION IMPACTS ON A SOLID SURFACE, Z.
Insepov and I. Yamada, Kyoto University, Ion Beam Engineering Experimental
Laboratory, Kyoto, Japan.
P16.5 STUDY ON THE ADHESION OF CARBOXYLATED-POLYBUTADIENE/ALUMINUM (OXIDE)
USING SEGMENTAL DYNAMICS SIMULATION, Kyusang Lee, James B. Adams and Kenneth K.
Schweizer, University of Illinois at Urbana-Champaign, Department of Materials
Science and Engineering, Urbana, IL.
P16.6 ATOMISTIC SIMULATIONS OF Mg Segregation to Al Rich Al-Mg Surfaces,
X.-Y. Liu, J.B. Adams, University of Illinois at Urbana-Champaign, Department
of Materials Science and Engineering, Urbana, IL; C. Lane Rohrer and R.W.
Hyland Jr., Aluminum Company of America, Alcoa Technical Center, Alcoa Center,
PA.
P16.7 HYDROGEN IN AMORPHOUS SILICON, Blair R. Tuttle, Karland A. Kilian,
University of Illinois at Urbana-Champaign, Department of Physics, Urbana, IL;
and James B. Adams, University of Illinois at Urbana-Champaign, Materials
Science and Engineering, Urbana, IL.
P16.8 MONTE CARLO STUDIES OF THE BOSONIC CLUSTERS, Mark B. Meierovich, A.
Mushinski and M. Peter Nightingale, University of Rhode Island, Department of
Physics, Kingston, RI.
P16.9 O(N) MULTIPLE SCATTERING METHOD FOR RELATIVISTIC SPIN POLARIZED
SYSTEMS, S. Beiden, G.A. Gehring, University of Sheffield, Department of
Physics, Sheffield, United Kingdom; G.Y. Guo, W.M. Temmerman, Z. Szotek,
Daresbury Laboratory, Daresbury, United Kingdom; Yang Wang, D.M.C. Nicholson,
W.A. Shelton and G.M. Stocks, Oak Ridge National Laboratory, Oak Ridge, TN.
P16.10 FIRST-PRINCIPLES CALCULATIONS OF HEUSLER PHASE PRECURSORS IN THE
ATOMIC SHORT-RANGE ORDER OF DISORDERED BCC TERNARY ALLOYS, Jeffrey D. Althoff
and Duane D. Johnson, Sandia National Laboratories, Computational Materials
Science, Livermore, CA.
P16.11 SURFACES OF POLYMERS AND COMPLEX FLUIDS, THEORETICAL AND
COMPUTATIONAL STUDIES OF INTERFACIAL TENSION AND CONTACT ANGLES, Jonathan G.
Harris, Massachusetts Institute of Technology, Chemical Engineering, Cambridge,
MA.
P16.12 STRUCTURAL PHASE TRANSITION FROM FLUORITE TO ORTHORHOMBIC FeSi2 BY
TIGHT-BINDING MOLECULAR DYNAMICS SIMULATION, Leo Miglio, Universita de Milano,
Dipartimento di Fisica, Milano, Italy; Massimo Celine, ENEA, Ente per le Nuove
Tecnologie, Roma, Italy; Valeria Meregalli and Francesca Tavazza, Universita de
Milano, Dipartimento di Fisica, Milano, Italy.
P16.13 PREDICTION OF A VERY HARD TRICLINIC FORM OF DIAMOND, Giorgio Benedek,
Mauro Facchinetti and Stefano Serra, INFM, Dipartimento di Fisica dell'
Universita', Milano, Italy.
P16.14 DENSITY-FUNCTIONAL STUDY OF CO ON Pd(110), R. Ramprasad, Keith M.
Glassford and James B. Adams, University of Illinois, Department of Materials
Science and Engineering, Urbana, IL.
P16.15 Cu-Au PHASE DIAGRAM USING MONTE CARLO SIMULATIONS AND THE BFS METHOD
FOR ALLOYS, Guillermo Bozzolo, Analex Corporation, Brook Park, OH; Brain Good
and John Ferrante, NASA Lewis Research Center, Cleveland, OH.
P16.16 QUANTUM DESIGN OF MATERIALS ON THE CRAY T3D, Lin H. Yang, Lawrence
Livermore National Laboratory, Physics and Space Technology, Livermore, CA.
P16.17 AB INITIO CALCULATIONS OF POINT DEFECTS IN SILICON ON MASSIVELY
PARALLEL ENVIRONMENTS, Jeffrey S. Nelson, Sandia National Laboratories,
Albuquerque, NM; Lin H. Yang, Lawrence Livermore National Laboratory, Physics
and Space Technology, Livermore, CA; Alan F. Wright, Sandia National
Laboratories, Albuquerque, NM;.
P16.18 UNIAXIAL DEFORMATION OF AMORPHOUS POLYMERS -- A MOLECULAR DYNAMICS
STUDY, Liu Yang, David J. Srolovitz and Albert F. Yee, University of Michigan,
Department of Materials Science and Engineering, Ann Arbor, MI.
P16.19 AB INITIO MOLECULAR DYNAMICS SIMULATION OF SiO2, Huadong Gai and
Bruce C. Garrett, Environmental Molecular Sciences Laboratory, Pacific
Northwest Laboratory, Richland, WA.
P16.20 CLUSTERING AND EXTENDED RANGE ORDER IN BINARY NETWORK GLASSES, D.
Nekhayev and J. Kieffer, University of Illinois, Department of Materials
Science and Engineering, Urbana, IL.
P16.21 PHASE STABILITY OF THE SIGMA PHASE IN Fe-Cr BASED ALLOYS, M. Sluiter,
K. Esfarjani and Y. Kawazoe, Tohoku University, Institute for Materials
Research, Sendai, Japan.
P16.22 HOMOADSORPTION ON Rh SURFACES, Vincenzo Fiorentini, Alessio
Filippetti, Sabrina Oppo, Università di Cagliari, INFM and Dip. Scienze
Fisiche, Cagliari, Italy; and Stefano Baroni, INFM AND SISSA, Trieste, Italy
and CECAM, Lyon, France.
P16.23 FULL-POTENTIAL LMTO CALCULATION OF Ni/Ni3Al INTERFACE ENERGIES, D.L.
Price, University of Memphis, Department of Physics, Memphis, TN; and B.R.
Cooper, West Virginia University, Department of Physics, Morgantown, WV.
P16.24 CLUSTER POTENTIALS FROM EXACT INVERSION OF AB INITIO ENERGY DATA,
M.Z., Bazant and E. Kaxiras, Harvard University, Department of Physics,
Cambridge, MA.
P16.25 MOLECULAR DYNAMICS SIMULATIONS FOR Xe ABSORBED IN ZEOLITES, Jussi
Kantola, Juha Vaara, Tapio T. Rantala and Jukka Jokisaari, University of Oulu,
Department of Physical Sciences, Oulu, Finland.
P16.26 FIRST-PRINCIPLES CALCULATION OF THE PHONON DISPERSION AND CUBIC
ANHARMONIC FORCE-CONSTANT TENSOR OF SILICON, Young K. Park, A.A. Maradudin, R.
F. Wallis, University of California, Department of Physics, Irvine, CA; and
Andrew A. Quong, Sandia National Laboratories, Livermore, CA.
SESSION P17: SURFACES AND INTERFACES
OF MATERIALS I
Chair: Steve L. Rodgers
Friday Morning, December 1
Essex South (W)
8:30 A.M. *P17.1
BONDING AND VIBRATIONAL PROPERTIES OF CO-ADSORBED COPPER, Steven P. Lewis and
Andrew M. Rappe, University of Pennsylvania, Department of Chemistry,
Philadelphia, PA.
9:00 A.M. P17.2
FIRST-PRINCIPLES STUDY OF H/W(110): IS IT A CHARGE-DENSITY-WAVE SYSTEM?, K.W.
Kwak and M.Y. Chou, Georgia Institute of Technology, School of Physics,
Atlanta, GA.
9:15 A.M. P17.3
AB INITIO CALCULATIONS OF C2 HYDROCARBONS ADSORBED ON METAL SURFACES, K.M.
Glassford, J.B. Adams and R.I. Masel, University of Illinois at
Urbana-Champaign, Department of Materials Science and Engineering, Urbana,
IL.
9:30 A.M. P17.4
ROUGHENING AND SINTERING OF SILICON NITRIDE NANOCLUSTERS - A MOLECULAR DYNAMICS
STUDY, Kenji Tsuruta, Andrey Omeltchenko, Rajiv K. Kalia and Priya Vashista,
Louisiana State University, Concurrent Computing Laboratory for Materials
Simulations, Baton Rouge, LA.
9:45 A.M. P17.5
SPATIAL REDISTRIBUTION OF NIOBIUM ADDITIVES NEAR NICKEL SURFACES, Leonid S.
Muratov and Bernard R. Cooper, West Virginia University, Morgantown, WV.
10:00 A.M. BREAK
SESSION P18: SURFACES AND INTERFACES
OF MATERIALS - II
Chair: Sokrates T. Pantelides
Friday Morning, December 1
Essex South (W)
10:30 A.M. *P18.1
COMPUTER SIMULATIONS OF GROWTH IN A UNIFIED ATOMISTIC AND KINETIC MODEL, Anupam
Madhukar, University of Southern California, Department of Materials Science
and Engineering, Los Angeles, CA.
11:00 A.M. P18.2
FIRST-PRINCIPLES STUDY OF A NEW STABLE SURFACE OF SILICON: Si(5 5 12)2x1, S.C.
Erwin, A.A. Baski and L.J. Whitman, Naval Research Laboratory, Complex Systems
Theory Branch, Washington, DC.
11:15 A.M. P18.3
THEORY OF INITIAL OXIDATION STAGES ON Si(001) SURFACES BY SPIN-POLARIZED
GENERALIZED GRADIENT CALCULATION, Koichi Kato, Takahiro Yamasaki, Tsuyosi Uda
and Kiyoyuki Terakura, Joint Research Center for Atom Technology, c/o National
Institute for Advanced Interdisciplinary Research, Ibaraki, Japan.
11:45 A.M. P18.4
GROWTH MECHANISM OF Si DIMER ROWS ON Si(001), Takahiro Yamasaki, Tsuyosi Uda
and Kiyoyuki Terakura, Joint Research Center for Atom Technology, Ibaraki,
Japan.
11:45 A.M. P18.5
AB INITIO STUDY OF EPITAXIAL GROWTH ON STEPPED Si(100) SURFACE, Victor Milman,
Molecular Simulations, Cambridge, MA; Stephen J. Pennycook and David E. Jesson,
Oak Ridge National Laboratory, Solid State Division, Oak Ridge, TN.
SESSION P19: COMPLEX MATERIALS SIMULATIONS - I
Chair: Cai-Zhuang Wang
Friday Afternoon, December 1
Essex South (W)
1:30 P.M. *P19.1
AB INITIO MOLECULAR DYNAMICS SIMULATIONS OF MOLECULAR CRYSTALS, Mark E.
Tuckerman and Michael L. Klein, University of Pennsylvania, Department of
Chemistry and Laboratory for Research on the Structure of Matter, Philadelphia,
PA.
2:00 P.M. P19.2
STRUCTURE AND MECHANICAL PROPERTIES OF SILICON DISELENIDE NANOWIRES - A
MOLECULAR DYNAMICS STUDY, Wei Li, Rajiv K. Kalia and Priya Vashishta, Louisiana
State University, Concurrent Computing Laboratory for Materials Simulations,
Baton Rouge, LA.
2:15 P.M. P19.3
INITIAL AND FINAL-STATE CONTRIBUTIONS TO CORE LEVEL SHIFTS UPON ALLOY
FORMATION, Vincenzo Fiorentini, Sabrina Oppo, Università di Cagliari,
INFM and Dip. Scienze Fisiche, Cagliari, Italy; and Michael Methfessel,
Institut für Halbleiterphysik, Frankfurt/Oder, Germany.
2:30 P.M. P19.4
FIRST-PRINCIPLES CALCULATIONS OF ABSOLUTE NATIVE POINT DEFECT DENSITIES IN
ZnSe, Marcy A. Berding and M. van Schilfgaarde, SRI International, Physical
Electronics Lab, Menlo Park, CA.
2:45 P.M. P19.5
VALENCE-BAND OFFSET AT THE INTERFACE BETWEEN ZnSe AND III-V WIDE GAP
SEMICONDUCTOR ALLOYS: A FIRST-PRINCIPLES INVESTIGATION, F. Bernardini and R.M.
Nieminen, Helsinki University of Technology, Laboratory of Physics, Espoo,
Finland.
3:00 P.M. BREAK
SESSION P20:
Chair: John F. Cooke
Friday Afternoon, December 1
Essex South (W)
3:30 P.M. *P20.1
AB INITIO INVESTIGATION OF GRAIN BOUNDARY SLIDING, M.C. Payne, G.P. Francis, C.
Molteni and V. Heine, Cavendish Laboratory, Cambridge University, Cambridge,
United Kingdom.
4:00 P.M. P20.2
ACCURATE DETERMINATION OF DIFFUSION MODEL PARAMETERS USING TIGHT BINDING
CALCULATIONS, Paul B. Rasband and Paulette Clancy, Cornell University, School
of Chemical Engineering, Ithaca, NY.
4:15 P.M. P20.3
ELECTRONIC STRUCTURE AND STABILITY OF ORDERED VACANCY PHASES OF NbN, E.C.
Ethridge, S.C. Erwin and W.E. Pickett, Naval Research Laboratory, Complex
Systems Theory Branch, Washington, DC.
4:30 P.M. P20.4
ATOMISTIC SIMULATIONS OF BORON-DOPED SILICON, M. Fearn, D.G. Pettifor,
University of Oxford, Materials Modelling Laboratory, Department of Materials,
Oxford, United Kingdom; and J.H. Jefferson, D.R.A., Malvern, United Kingdom.
4:45 P.M. P20.5
IMPURITY-VACANCY ENERGETICS IN SILICON, J.S. Nelson, A.F. Wright, P.A. Schultz
and M.P. Sears, Sandia National Laboratories, Albuquerque, NM.
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