Program - Symposium S: Microscopic Simulation of Interfacial Phenomena in Solids and Liquids

 

December 1 - 4, 1997


Chairs

 

  • Paul Bristowe Cambridge Univ
  • Simon Phillpot Argonne National Laboratory
  • John Smith GM NAO R&D Center
  • David Stroud Ohio State Univ

Symposium Support

  • Argonne National Laboratory
  • General Motors

SESSION S1: PROPERTIES OF LIQUID SURFACES

 Chairs: Peter S. Pershan and Stuart A. Rice
Monday Morning, December 1, 1997
Commonwealth (S) 9:00 AM *S1.1
X-RAY SCATTERING MEASUREMENTS OF THE STRUCTURE OF LIQUID SURFACES. P.S. Pershan , Harvard Univ., Physics Dept. and the Div. of Eng. and Applied Sciences, Cambridge, MA.

9:30 AM *S1.2
THEORETICAL STUDIES OF THE STRUCTURES OF THE LIQUID-VAPOR INTERFACES OF METALS AND BINARY ALLOYS. Stuart A. Rice , Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, IL.

10:00 AM BREAK

10:30 AM *S1.3
MONTE CARLO AND MOLECULAR DYNAMICS SIMULATIONS OF LIQUID SEMICONDUCTOR SURFACES. Zhiqiang Wang , Lucent Technologies, Inc. Holmdel, NJ; Wenbin Yu, Eidea Labs. Inc. Arlington, VA; David Stroud, Ohio State University, Columbus, OH.

11:00 AM S1.4
DENSITY FUNCTIONAL THEORY FOR STUDIES OF MULTIPLE STATES OF INHOMOGENEOUS FLUIDS AT SOLID SURFACES AND IN PORES. Alexander V. Neimark , TRI/Princeton, Princeton, NJ.

11:15 AM S1.5
MOLECULAR DYNAMICS SIMULATIONS OF CuSn LIQUID Sn INTERFACEStex2html_wrap_inline404. J. Aguilar , R. Ravelo, Univ. of Texas-El Paso, Dept of Physics and Materials Research Inst. El Paso, TX; M. Baskes, Sandia National Laboratories.

11:30 AM S1.6
MONTE CARLO SIMULATIONS OF FLUID PHASE TRANSITIONSIN MICROPORES: HYSTERESIS AND VAN DER WAALS-TYPE LOOPS. Vladimir Gusev and Alexander Neimark, TRI/Princeton, Princeton, NJ.
 

SESSION S2: PROPERTIES OF SOLID SURFACES

 Chairs: Efthimios Kaxiras and David Vanderbilt
Monday Afternoon, December 1, 1997
Commonwealth (S) 1:30 PM *S2.1
ATOMIC AND ELECTRONIC STRUCTURE OF VACANCIES ON THE GALLIUM ARSENIDE SURFACE. James R. Chelikowsky and Hanchul Kim, Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, MN.

2:00 PM *S2.2
THEORETICAL STUDIES OF ATOMIC STRUCTURE AND DYNAMICS ON SEMICONDUCTOR SURFACES AND INTERFACES. Efthimios Kaxiras , Dept of Physics and Division of Engineering and Applied Sciences, Harvard Univ, Cambridge, MA.

2:30 PM *S2.3
INFLUENCE OF GROWTH AND PREPARATION CONDITIONS ON THE RECONSTRUCTIONS OF THE SIC(001) SURFACES: A FIRST-PRINCIPLE STUDY. A.Catellani, MASPEC, Parma, ITALY; , F.Gygi, IRRMA, Lausanne, SWITZERLAND; F.Pellacini, University of Parma, Parma, ITALY.

2:45 PM BREAK

3:15 PM *S2.4
STOICHIOMETRY AND STRUCTURE OF POLAR GROUP-III NITRIDE SEMICONDUCTOR SURFACES. Jurgen Fritsch , Otto F. Sankey, Kevin E. Schmidt, John B. Page, Arizona State University, Dept. of physics And Astronomy, Tempe, AZ.

3:45 PM *S2.5
THEORY OF BaTiO SURFACES AND FERROELECTRIC DOMAIN WALLS. David Vanderbilt and J. Padilla, Dept. of Physics and Astronomy, Rutgers University, Piscataway, NJ.

4:15 PM S2.6
AB-INITIO THEORY OF INITIAL OXIDATION OF SILICON (001) SURFACES. N. A. Modine , Gil Zumbach, Efthimios Kaxiras, Department of Physics, Harvard University, Cambridge, MA.

4:30 PM S2.7
FIRST-PRINCIPLES CALCULATIONS TO DESCRIBE THE ENERGETICS OF Zr-O SYSTEM. Gerald Jomard, Alain Pasturel , LPMMC, CNRS, Grenoble, FRANCE; Laurence Magaud, LEPES, CNRS, Grenoble, FRANCE.

4:45 PM S2.8
DIFFUSION PROCESSES AND PRE-EXPONENTIAL FACTORS IN HOMO-EPITAXIAL GROWTH ON Ag(100) . Ulrike Kurpick, Talat S. Rahman , Department of Physics, Kansas State University, Manhattan, KS.

SESSION S3: STRUCTURE OF INTERFACES

 Chairs: Robin W. Grimes and John H. Harding
Tuesday Morning, December 2, 1997
Commonwealth (S) 8:30 AM *S3.1
COMPUTER SIMULATION OF INTERFACES IN CERAMICS. J. H. Harding , University College London, Dept. of Physics and Astronomy, London, UNITED KINGDOM; S. C. Parker and D. J. Harris, Univ. of Bath, School of Chemistry, Bath, UNITED KINGDOM.

9:00 AM S3.2
AB-INITIO STUDY OF ELECTRONIC AND GEOMETRIC STRUCTURES OF METAL/CERAMIC HETEROPHASE BOUNDARIES. Sibylle Kö stlmeier, Christian Elsässer, Bernd Meyer, Max-Planck-Institut für Metallforschung, Stuttgart, GERMANY; Michael W. Finnis, Queen's University, Belfast, UNITED KINGDOM.

9:15 AM S3.3
ATOMIC AND ELECTRONIC STRUCTURE OF A POLAR CERAMIC/METAL INTERFACE: {222}MgO/Cu. R. Benedek , D.A. Shashkov, D.N. Seidman, Northwestern University, Evanston, IL; D.A. Muller, J. Silcox, Cornell University, Ithaca, NY; M.F. Chisholm, Oak Ridge National Laboratory; L.H. Yang, Lawrence Livermore National Laboratory, Livermore, CA.

9:30 AM S3.4
AB INITIO CALCULATIONS OF THE SiC/Al INTERFACE. John Hoekstra , Masanori Kohyama, Osaka National Research Institute, Department of Materials Physics, Ikeda, Osaka, JAPAN.

9:45 AM BREAK

10:15 AM S3.5
ATOMISTIC SIMULATIONS OF THE WORK OF ADHESION AT METAL OXIDE INTERFACES. Tatsuya Ohira , Yukihiko Inoue, Advanced Technology Research Center, Mitsubishi Heavy Industries, Ltd., Yokohama, JAPAN.

10:30 AM S3.6
A METHOD TO PREDICT ADHESION ENERGY OF CERAMIC: METAL WETTING BASED ON CHEMICAL THERMODYNAMICS CONSIDERATION. Xiaodong Wang , Shanghai Institute of Metallurgy, Academia Sinica, Shanghai, CHINA; Jianxin Wu, Dept. of Mechanical and Aerospace Engineering, University of California, Los Angeles, CA.

10:45 AM S3.7
HETEROVALENT INTERLAYERS AND INTERFACE STATES IN SEMICONDUCTOR HETEROSTRUCTURES. M. Di Ventra, C. Berthod, N. Binggeli , and A. Baldereschi, Institute of Applied Physics, EPFL, Lausanne, SWITZERLAND.

11:00 AM *S3.8
ADVANTAGES OF USING THE COMBINATION OF ATOMISTIC SIMULATION AND HREM TO RESOLVE STRUCTURES IN DEFECTIVE ELECTROCERAMICS. Robin W. Grimes , Michael A. McCoy, Dept. of Materials, Imperial College, London, UNITED KINGDOM; William E. Lee, Dept. of Engineering Materials, Sheffield University, Sheffield, UNITED KIDGDOM.

11:30 AM S3.9
EQUILIBRIUM STRUCTURE AND SCHOTTKY BARRIERS AT ERAS/GAAS INTERFACES. A. G. Petukhov , B. Hemmelman, Physics Department, South Dakota School of Mines and Technology, Rapid City, SD; W.R.L. Lambrecht, Department of Physics, Case Western Reserve University, Cleveland, OH.

11:45 AM S3.10
SURFACES, INTERFACES, AND FRACTURE OF GALLIUM ARSENIDE: A VARIABLE-CHARGE MOLECULAR-DYNAMICS STUDY. Aiichiro Nakano , Rajiv K. Kalia, Priya Vashishta, Concurrent Computing Laboratory for Materials Simulations, Louisiana State University, Baton Rouge, LA; Anupam Madhukar, Photonic Materials and Device Laboratory, University of
Southern California, Los Angeles, CA.
 

SESSION S4: STRUCTURE AND MAGNETIC PROPERTIES OF INTERFACES

 Chairs: Michael William Finnis and Arthur J. Freeman
Tuesday Afternoon, December 2, 1997
Commonwealth (S) 1:30 PM *S4.1
AB INITIO AND EMPIRICAL MODELLING OF A (104) MIRROR TWIN GRAIN BOUNDARY IN -AlO. Yin-Min Huang, Martin Exner and Mark Wilson, Max-Planck-Institut für Metallforschung, Stuttgart, GERMANY; Michael W. Finnis , Atomistic Simulation Group, School of Mathematics and Physics, The Queen's University of Belfast, Belfast, UNITED KINGDOM.

2:00 PM S4.2
DEFECTS IN ALUMINUM: A DENSITY FUNCTIONAL . R. Ramprasad and S. R. Atlas, Department of Physics and Astronomy and Center for Advanced Studies, University of New Mexico, Albququerque, NM.

2:15 PM S4.3
AB-INITIO DETERMINATION OF THE ATOMIC STRUCTURE OF SYMMETRICAL TILT GRAIN BOUNDARIES IN BCC TRANSITION METALS. Christian Elsä sser, Oliver Beck, Bernd Meyer, Max-Planck-Institut für Metallforschung, Stuttgart, GERMANY.

2:30 PM S4.4
SIMULATION OF SYMMETRIC TILT GRAIN BOUNDARIES IN SILICON. James R. Morris , David Ring, Kai-Ming Ho, Cai-Zhuang Wang, Ames Laboratory, Ames, IA; Chong-Long Fu, Oak Ridge National Laboratory, Oak Ridge, TN.

2:45 PM S4.5
POTENTIAL ENERGY CALCULATION OF TWO STRUCTURES OF THE = 11<011> TILT GRAIN BOUNDARY IN SILICON AND GERMANIUM. Alain Hairie , Jun Chen, Benoît Lebouvier, Gérard Nouet and Eric Paumier, Laboratoire d'Etudes et de Recherches sur les Matériaux, UPRESA CNRS, Institut des Sciences de la Matière et du Rayonnement, Caen, FRANCE.

3:00 PM BREAK

3:30 PM *S4.6
MAGNETIC EFFECTS AT SURFACES AND INTERFACES (INCLUDING GRAIN BOUNDARIES). A.J. Freeman , Northwestern University, Department of Physics, Evanston, IL; R.Q. Wu, California State University, Department of Physics, Northridge, CA.

4:00 PM *S4.7
IMPURITY AND MAGNETIC EFFECTS AT INTERFACES. Eric R. Roddick , Dept of Materials Science and Engineering, University of Michigan, Ann Arbor, MI.

4:30 PM S4.8
MONTE CARLO SIMULATION OF MAGNETIZATION REVERSAL IN FE SESQUILAYERS ON W(110). M. Kolesik , SCRI, Florida State Univ, Tallahassee, FL; M. A. Novotny, SCRI, Florida State Univ, Tallahassee, FL and Dept of Electrical Engineering, Florida A&M Univ-Florida State Univ, Tallahassee, FL; Per Arne Rikvold, CMRT, Dept of Physics, and SCRI, Florida State Univ, Tallahassee, FL.

SESSION S5: POSTER SESSION: INTERFACES IN SOLIDS AND LIQUIDS

 Chairs: Paul D. Bristowe and Simon R. Phillpot
Tuesday Evening, December 2, 1997
8:00 P.M.
Grand Ballroom (S) S5.1
MICROSTRUCTURAL CHARACTERIZATION OF FERROELECTRIC Pb(Sc1/2Ta1/2)O3 CERAMICS BY FRACTAL GEOMETRY. Z. X. Xiong , K. Z. Baba-Kishi and F. G. Shin, Department of Applied Physics and Materials Research Center, The Hong Kong Polytechnic University, HONG KONG.

S5.2
MICROSCOPIC INVESTIGATION OF SURFACE REGION IN FERROELECTRIC OXIDES. Sergey Prosandeyev , Alexander Maslennikov, Physics Department, Rostov State University, Rostov on Don, RUSSIA.

S5.3
SIMULATED BEHAVIOR OF FULLERENES AND HYDROCARBONS AT HIGH TEMPERATURES. Noriyuki Kurita , Eiji Osawa, Toyohashi Univ of Technology, Dept of Knowledge-Based Information Engineering, Aichi, JAPAN; Yuko Kumeda, Tsuneo Hirano, Ochanomizu Univ, Dept of Chemistry, Tokyo, JAPAN.

S5.4
THE EFFECT OF THE INTERFACE ON THE OVERALL DC CONDUCTIVITY OF MULTI-PHASE COMPOSITES. Robert Lipton , Department of Mathematical Sciences, Worcester Polytechnic Institute, Worcester, MA.

S5.5
SIMULATIONS OF THE INTERPHASE BOUNDARY STABILITY IN NON-CRYSTALLINE MATERIALS. Tatiana Ischenko , Sergey Demishev, General Physics Inst RAS, Submillimetre Spectroscopy Dept, Moscow, RUSSIA.

S5.6
THEORETICAL ANALYSIS OF THE LOCAL ELECTRONIC STRUCTURE AT METAL/CERAMIC INTERFACES. Sibylle Kö stlmeier, Christian Elsässer, Bernd Meyer, Max-Planck-Institut für Metallforschung, Stuttgart, GERMANY.

S5.7
TOTAL ENERGY DIFFERENCES BETWEEN SILICON CARBIDE POLYTYPES AND THEIR IMPLICATIONS FOR CRYSTAL GROWTH. Sukit Limpijumnong and Walter R. L. Lambrecht , Dept of Physics, Case Western Reserve University, Cleveland, OH.

S5.8
CONTROLLED WETTING ON HETEROGENEOUS INTERFACES. Mariela Araujo and Y. Carolina Araujo, Reservoir Department, INTEVEP, Caracas, VENEZUELA.

S5.9
DIFFUSION OF Si ADATOMS ON H-TERMINATED Si(001) SURFACES. Takahisa Ohno , Jun Nara, Taizo Sasaki, National Research Institute for Metals, Ibaraki, JAPAN.

S5.10
FIRST-PRINCIPLES STUDY OF INTERFACIAL REACTION ATOMIC PROCESS AT SILICON OXIDATION. Hiroyuki Kageshima , Kenji Shiraishi, NTT Basic Research Labs, Kanagawa, JAPAN.

S5.11
THE PINNING PATHS OF AN ELASTIC INTERFACE. Hernan A. Makse , Sergey Buldyrev, Heiko Leschhorn, and H. Eugene Stanley, Center for Polymer Studies and Dept. of Physics, Boston University, Boston, Massachusetts.

S5.12
ETCHING PROCESS OF Al OXIDE ON Si SURFACE WITH HF TREATMENT. T. Hoshino , Faculty of Pharm. Sci., Chiba Univ., JAPAN; Y. Nishioka, Texas Instruments, Tukuba R&D Center.

S5.13
MD-SIMULATION OF INTERFACE EVOLUTION IN INDENTATION, ATHERMIC SLIDING AND FRICTION OF METALLIC NANOPARTICLES. Vladimir Pokropivny , Valery Skorokhod, Aleksy Pokropivny, Institute for Problems of Material Science, National Academy of Science, Kiev, UKRAINE.

S5.14
SPIN-POLARISED DENSITY OF STATES AND ELECTRON TUNNELING FROM THE Co/Al2O3 INTERFACE. D. Nguyen-Manh , E.Yu. Tsymbal, D.G. Pettifor, Oxford University, Department of Materials, Oxford, UNITED KINGDOM; C. Arcangeli, R. Tank and O.K. Andersen, Max-Plank-Institut fur Festkorperforschung, Stuttgart, GERMANY.

S5.15
H2S ADSORPTION ON A CHARGED CU SURFACE IN AN ELECTROLYTE: EFFECT OF IONIC STRENGTH. W. D. Wilson , Sandia National Laboratories, Livermore, CA; C. M. Schaldach, U.C. Berkeley, Berkeley, CA.

S5.16
ATOMIC-SCALE STUDIES OF BRAZE-BONDING IN TiAi. John M. Vail , University of Manitoba, Department of Physics, Winnipeg, MB, CANADA; N.L. Richards, Bristol Aerospace Ltd., Winnipeg, MB, CANADA; L.J. Lewis, University of Montreal, Department of Physics, Montreal, PQ, CANADA; M.C. Chaturvedi and A. Thakur, University of Manitoba, Department of Mechanical and Industrial Engineering, Winnipeg, MB, CANADA.

S5.17
MOLECULAR DYNAMICS STUDY OF THE EFFECT OF MAGNETIC FIELD ON THE STATIC AND DYNAMIC PROPERTIES OF TWO-DIMENSIONAL COULOMB SYSTEMS. Girija S. Dubey and Godfrey Gumbs, Department of Physics, Hunter College, CUNY, New York, NY.

S5.18
EPITAXIALGROWTH MECHANISM OF ZnO ULTRAVIOLET-LASER-EMITTING MATERIAL AS INVESTIGATED BY MOLECULAR DYNAMICS. Momoji Kubo , Yasunori Oumi, Ryuji Miura, Hiromitsu Takaba, Abhijit Chatterjee, Akira Miyamoto, Graduate School of Eng., Tohoku Univ., Sendai, JAPAN; Masashi Kawasaki, Interdisciplinary Graduate School of Engineering, Tokyo Inst. Technol., Yokohama, JAPAN; Mamoru Yoshimoto, Materials and Structures Lab., Tokyo Inst. Technol., Yokohama, JAPAN; Hideomi Koinuma, Materials and Structures Lab., Tokyo Inst. Technol. and CREST-JST, Yokohama, JAPAN.

S5.19
THEORETICAL STUDY ON THE OXIDATION OF SI(III) SURFACE: DENSITY FUNCTIONAL APROACH. Akira Endou , Ryo Yamauchi, Momoji Kubo, Abhijit Chatterjee, Akira Miyamoto, Graduate School of Eng., Tohoku Univ., Sendai,JAPAN; András Stirling, Institute of Isotopes, Hungarian Academy of Sciences, Budapest, HUNGARY; Ewa Broclawik, Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Cracow, POLAND; Kazutaka G. Nakamura, Masahiro Kitajima, National Research Institute for Metals, Tsukuba, JAPAN.

S5.20
MECHANISM FOR BREAKAGE OF Si-O NETWORKS OF SiO FILMS IN HF SOLUTIONS. Tomoki Oku , Ryo Hattori and Kazuhiko Sato, Mitsubishi Electric Corporation, Optoelectronic and Microwave Devices Laboratory, Hyogo-Prefecture, JAPAN.

S5.21
MOLECULAR DYNAMICS SIMULATIONS OF POROUS SILICA. J.V.L. Beckers , S.W. de Leeuw, Computational Physics, TU Delft, Delft, NETHERLANDS.

S5.22
HEAT-TRANSPORT INTO VAPOUR-DROPLET MIXTURE. V.L. Zakharchenko , Dept. of Theor, Phys., Odessa State University, Odessa, UKRAINE.

S5.23
MD STUDIES ON Ag, Au, Cu AND Au-Cu, Ag-Cu: THERMOPHYSICAL PROPERTIES AND PHASE TRANSFORMATIONS. Yue Qi, Tahir Cagin , Yoshitaka Kimura, William A. Goddard, III. Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA.
 

SESSION S6: MECHANICAL PROPERTIES OF INTERFACES

 Chairs: Rob Phillips and Man Hyong Yoo
Wednesday Morning, December 3, 1997
Commonwealth (S) 8:30 AM *S6.1
QUASICONTINUUM MODELS OF INTERFACIAL DEFORMATION. Rob Phillips , V. Shenoy, Brown University, Div. of Engineering, Providence, RI; E. Tadmor, R. Miller, Harvard University, Cambridge, MA; M. Ortiz, California Institute of Technology, Pasadena, CA.

9:00 AM *S6.2
CRACKS ON INTERFACES: GENERIC ATOMIC THEORY. Robb Thomson , Emeritus, NIST, Gaithersburg, MD.

9:30 AM BREAK

10:00 AM *S6.3
INTERFACIAL PROPERTIES AND MECHANICAL BEHAVIOR OF TITANIUM ALUMINIDES. M. H. Yoo and C. L. Fu, Oak Ridge National Laboratory, Metals & Ceramics Div, Oak Ridge, TN.

10:30 AM S6.4
MIXED ATOMISTIC/CONTINUUM SIMULATION OF THE INTERACTIONS BETWEEN GRAIN BOUNDARIES AND BRITTLE CRACKS. Ron Miller , Rob Phillips, Vijay Shenoy, and David Rodney, Brown University, Division of Engineering; Ellad Tadmor, Harvard University, Department of Physics; Michael Ortiz, Caltech, Graduate Aeronautical Laboratories.

10:45 AM S6.5
ATOMISTIC SIMULATION OF 3 (111) GRAIN BOUNDARY FRACTURE IN TUNGSTEN CONTAINING VARIOUS IMPURITIES. M. Grujicic, H. Zhao, Clemson Univ., Dept. of Mechanical Engineering, Clemson, SC; Genrich L. Krasko , U.S. Army Research Laboratory, Materials Division, Aberdeen Proving Ground, MD.

11:00 AM *S6.6
COMPARISON OF ATOMISTIC AND CONTINUUM-MECHANICS MODELLING OF GRAIN-BOUNDARY FRACTURE. F. Cleri , D. Wolf and S.R. Phillpot, Materials Science Division, Argonne National Laboratory, Argonne, IL; Divisione Materiali Avanzati, ENEA, Centro icerche Casaccia, Roma, ITALY.

11:30 AM S6.7
COMPUTER SIMULATION OF SLIP IN TITANIUM CARBIDE. R.M. Harris and P.D. Bristowe , Cambridge University, Department of Materials Science and Metallurgy, Cambridge, UNITED KINGDOM.

11:45 AM S6.8
MOLECULAR DYNAMICS STUDY OF Si/SiN INTERFACE AND Si/Si/SiN MESA. Martina Bachlechner , Andrey Omeltchenko, Kenji Tsuruta, Aiichiro Nakano, Rajiv K, Kalia, and Priya Vashishta, Concurrent Computing Laboratory for Materials Simulations, Dept of Physics and Astronomy, Dept of Computer Science, Louisisana State Univ, Baton Rouge, LA; Ingvar Ebbsjo, Studsvik Neutron Research Lab, Univ of Uppsala, SWEDEN; Anupam Madhukar, Dept of Materials Science and Engineering, Univ of Southern California, CA.
 

SESSION S7: TRANSPORT PROPERTIES AND PHASE TRANSITIONS

 Chairs: Jeffrey M. Rickman and Dieter Wolf
Wednesday Afternoon, December 3, 1997
Commonwealth (S)

1:30 PM *S7.1
-DYNAMICS SIMULATION OF GRAIN-BOUNDARY MIGRATION. B. Schoenfelder, D. Wolf , S.R. Phillpot and M. Furtkamp^1Materials Science Division, Argonne National Laboratory, ^2-Fe. Shenyang Hu, Matthias Ludwig , Liam Farrissey, Siegfried Schmauder, Staatliche Materialpruefungsanstalt, (MPA), University of Stuttgart, GERMANY.

2:00 PM S7.2
ATOMISTIC MECHANISMS OF HIGH ANGLE GRAIN BOUNDARY MIGRATION AND THE COMPENSATION EFFECT. M. Upmanyu, D.J. Srolovitz, University of Michigan, Ann Arbor, MI.

2:15 PM S7.3
AB INITIO CALCULATIONS OF THE STRENGTH OF GRAIN BOUNDARIES IN SiC. Masanori Kohyama, Dept. of Material Phys., Osaka National Research Institute, AIST, Ikeda, Osaka, JAPAN.

2:30 PM S7.4
FRICTION BETWEEN BARE AND HYDROGENATED SILICON SURFACES. Mark O. Robbins, Johns Hopkins Univ, Dept Physics and Astronomy, Baltimore, MD; Raymond D. Mountain, National Institute of Standards and Technology, Gaithersburg, MD.

2:45 PM S7.5
MONTE CARLO MODELING OF THE KIRKENDALL EFFECT. Michael V. Yarmolenko, Institute of Engineering and Technology, Dept of Physics, Cherkasy, UKRAINE.3:00 PM BREAK

3:30 PM *S7.6
EXTENDED DEFECTS IN MATERIALS: MICROSTRUCTURE AND KINETICS. J.M. Rickman, Lehigh University, Department of Materials Science and Engineering, Bethlehem, PA.

4:00 PM S7.7
MICROSTRUCTURE EVOLUTION IN THE BCC-HCP PHASE TRANSITION OF ZIRCONIUM. G.J.Ackland and Udomsilp Pinsook, Department of Physics, University of Edinburgh, Edinburgh, UNITED KINGDOM.

4:15 PM S7.8
PRESSURE INDUCED PHASE TRANSFORMATIONS IN SILICA. Tahir Cagin, Ersan Demiralp, William A. Goddard III, Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA.

4:30 PM S7.9
ANISOTROPIC SOLUTE SEGREGATION AT THE MIGRATION OF ANTIPHASE BOUNDARIES IN A B2 ORDERED PHASE. Qiang Wang, Long-Qing Chen, The Penn State Univ, Dept of Materials Science \& Engineering, University Park, PA.

 

SESSION S8: THIN FILMS AND NANOSTRUCTURES

 

Chairs:Jonathan C. Boettger and Pawel Keblinski

Thursday Morning,December 4, 1997

Commonwealth (S)

8:30 AM *S8.1
THICKNESS DEPENDENCIES IN THE CALCULATED PROPERTIES OF ULTRA-THIN FILMS. Jonathan C. Boettger, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM.

9:00 AM S8.2
LATERAL-SIZE-DEPENDENT INTERFACIAL STRAIN-FIELD IN THIN-FILM MICROSTRUCTURES. Qun Shen and Stefan Kycia, Cornell High Energy Synchrotron Source (CHESS), Cornell University, Ithaca, NY.

9:15 AM S8.3
ATOMISTIC STUDY ON NANO-STRESS-STRAIN CURVES OF alpha-Fe. Shenyang Hu, Matthias Ludwig, Liam Farrissey, Siegfried Schmauder, Staatliche Materialpruefungsanstalt, (MPA), University of Stuttgart, GERMANY.

9:30 AM BREAK

10:00 AM *S8.4
MOLECULAR-DYANMICS SIMULATION OF GRAIN-BOUNDARY DIFFUSION CREEP. P. Keblinski , D. Wolf, and H. Gleiter, Materials Science Division, Argonne National Laboratory, Argonne, IL; Forschungszentrum Karlsruhe, Karlsruhe, GERMANY.

10:30 AM S8.5
SIC:GROWTH AND SINTERING. P. C. Clapp , S-H Wang and J. A. Rifkin, Center for Materials Simulation, Institute of Materials Science, Univ. of CT, Storrs, CT.

10:45 AM S8.6
STRUCTURAL AND MECHANICAL PROPERTIES OF NANOPHASE Ni: A MOLECULAR DYNAMICS STUDY OF THE INFLUENCE OF GRAIN BOUNDARY STRUCTURE ON ELASTIC AND PLASTIC BEHAVIOUR. Helena Van Swygenhoven and Miklos Spaczer, Paul Scherrer Institute, Villigen, SWITZERLAND; Robin Schaublin, CRPP-EPFL, Villigen, SWITZERLAND; Alfredo Caro, Centro Atomico Bariloche, Bariloche, ARGENTINA.

11:00 AM S8.7
MELTING, FREEZING, DIFFUSION AND COALESCENCE OF GOLD NANOCLUSTERS. Laurent J. Lewis, Département de physique et GMC, Université de Montréal, Succ. Centre-Ville, Montréal, Québec, CANADA; and Pierre Deltour , Pablo Jensen, and Jean-Louis Barrat, Département de physique des matériaux, Université Claude-Bernard Lyon-I, Villeurbanne, FRANCE.

11:15 AM S8.8
TEST OF SINTERING LAWS AT THE NANOSCALE. P. Zeng , P. C. Clapp and J. A. Rifkin, Center for Materials Simulation, Institute of Material Science, Univ. of CT, Storrs, CT.

11:30 AM S8.9
MICROSTRUCTURAL SIZE AND DIELECTRIC SUSCEPTIBILITY EFFECTS ON THE DIELECTRIC RESPONSE OF INHOMOGENEOUS MEDIA. Kim F. Ferris , Larry A. Chick and Gregory J. Exarhos, Pacific Northwest National Laboratory, Materials and Chemical Sciences Center, Richland, WA; and Steven M. Risser, Texas A&M University-Commerce, Department of Physics, Commerce, TX.

11:45 AM S8.10
CONTRIBUTION TO THE DIELECTRIC BEHAVIOR OF RELAXORS FROM THE SURFACE OF NANO-ORDER CLUSTER IN THE MATERIALS. Z. -Y. Cheng and R. S. Katiyar, Univeristy of Puerto Rico, Dept of Physics, San Juan, PR.
 

 

SESSION S9: CHEMICAL PROPERTIES OF INTERFACES

 Chairs: Anne M. Chaka and John Ferrante
Thursday Afternoon, December 4, 1997
Commonwealth (S) 1:30 PM *S9.1
COPPER CORROSION MECHANISMS OF POLYSULFIDES. Anne M. Chaka , The Lubrizol Corporation, Research Division, Wickliffe, OH; John Harris, Molecular Simulations, Inc., San Diego, CA.

2:00 PM *S9.2
ACTIVE SITE STRUCTURES IN ZEOLITE-SUPPORTED LEAN NO CATALYSTS. Richard J. Blint , Physics and Physical Chemistry Department, Research and Development Center, General Motors Corporation, Warren, MI.

2:30 PM S9.3
ALLOYING ELEMENTS AT GRAIN BOUNDARIES IN IRON. X. Chen , D.E. Ellis, G.B. Olson, Northwestern Univ, Evanston, IL.

2:45 PM S9.4
ENERGETICS OF SEGREGATION OF Cu AND Si IMPURITIES TO AL GRAIN BOUNDARIES. Stephen M. Foiles , Andrew A. Quong, Sandia National Laboratories, Livermore, CA; Geoffrey H. Campbell, Lawrence Livermore National Laboratories, Livermore, CA.

3:00 PM BREAK

3:30 PM *S9.5
BFS METHOD SURVEY OF SURFACE AND INTERFACIAL PROPERTIES OF MULTICOMPONENT METALLIC SYSTEMS. John Ferrante , NASA Lewis Research Center, Cleveland, OH and Department of Physics, Cleveland State University, Cleveland, OH; Guillermo Bozzolo, Ohio Aerospace Institute, Cleveland, OH.

4:00 PM S9.6
MONTE CARLO SIMULATION OF SOLUTE-ATOM SEGREGATION AT GRAIN BOUNDARIES IN SINGLE-PHASE BINARY FCC ALLOYS*. J.D. Rittner and D.N. Seidman , Dept of Materials Science and Engineering, Northwestern University, Evanston, IL.

4:15 PM S9.7
INFLUENCE OF ALUMINUM GRAIN BOUNDARY MISORIENTATION ON EMBRITTLEMENT BY LIQUID GALLIUM. R.C. Hugo and R.G. Hoagland, Washington St. Univ, School of Mechanical and Materials Engineering, Pullman, WA.

4:30 PM S9.8
AN ATOMISTIC STUDY OF Ti SEGREGATION TO LAMELLAR INTERFACES IN TI-RICH TiAl. K. Ito , R. Siegl, V. Vitek, Department of Materials Sciences and Engineering, University of Pennsylvania, Philadelphia, PA.

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