Atomic scale calculations in materials science: symposium held November 28 - December 1, 1988, Boston, Massachusetts, USA
Gespeichert in:
| Weitere Verfasser: | |
|---|---|
| Format: | Tagungsbericht Buch |
| Sprache: | English |
| Veröffentlicht: |
Pittsburgh, Pa.
1989
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| Schriftenreihe: | Materials Research Society: Materials Research Society symposia proceedings
141. |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XI, 471 S. graph. Darst. |
| ISBN: | 1558990143 |
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| adam_text | MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS VOLUME 141 ATOMIC SCALE
CALCULATIONS IN MATERIALS SCIENCE SYMPOSIUM HELD NOVEMBER 28-DECEMBER 1,
1988, BOSTON, MASSACHUSETTS, U.S.A. EDITORS: J. TERSOFF IBM T. J. WATSON
RESEARCH CENTER, YORKTOWN HEIGHTS, NEW YORK, U.S.A. DAVID VANDERBILT
HARVARD UNIVERSITY, CAMBRIDGE, MASSACHUSETTS, U.S.A. V. VITEK UNIVERSITY
OF PENNSYLVANIA, PHILADELPHIA, PENNSYLVANIA, U.S.A. IMLRLSL MATERIALS
RESEARCH SOCIETY PITTSBURGH, PENNSYLVANIA CONTENTS PREFACE MATERIALS
RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS PART I: METHODS VARIATIONAL
QUANTUM MONTE CARLO CALCULATION OF MATERIALS PROPERTIES 3 STEVEN G.
LOUIE PSEUDOATOMIC ORBITAL COMPACT BASIS SETS: APPLICATIONS TO METALLIC
SYSTEMS 13 ROBERT W. JANSEN AND B.M. KLEIN QUANTUM CHEMICAL MOLECULAR
DYNAMICS 19 A. CARO AND M. VICTORIA AN AB-INITIO MULTICENTER
TIGHT-BINDING MODEL FOR MOLECULAR DYNAMICS SIMULATIONS 2 5 OTTO F.
SANKEY AND DAVID J. NIKLEWSKI *THE EMBEDDED ATOM METHOD: THEORY AND
APPLICATION 31 M. I. BASKES, M. S. DAW, AND S.M. FOILES BEYOND THE
EMBEDDED ATOM INTERATOMIC POTENTIAL 43 EDUARDO J. SAVINO, SATISH RAO,
AND R. PASIANOT A SEMI-EMPIRICAL POTENTIAL FOR GRAPHITE 51 D.J. OH AND
R.A. JOHNSON TERSOFF-TYPE POTENTIALS FOR CARBON, HYDROGEN AND OXYGEN 59
DONALD W. BRENNER INTERATOMIC POTENTIALS IN IONOCOVALENT SOLIDS 65 A.N.
CORMACK AND C.R.A. CATLOW COMPUTER-GENERATED STRUCTURAL MODELS FOR
A-SI:H 71 LAURENT J. LEWIS, NORMAND MOUSSEAU, AND FRANCOIS DROLET PART
II: ELECTRONIC STRUCTURE THE SELF ENERGY APPROACH FOR CALCULATION OF
QUASI- PARTICLE ENERGIES IN MATERIALS SYSTEMS 7 9 MARK S. HYBERTSEN
HYPERFINE INTERACTIONS IN DANGLING-BOND DEFECTS 8 5 MICHAEL COOK AND CT.
WHITE *INVITED PAPER A FIRST-PRINCIPLES CALCULATION OF THE RESISTIVITY
AND THERMOPOWER IN STRONG-SCATTERING ALLOYS 91 RANDALL H. BROWN, PHILIP
B. ALLEN, DONALD M. NICHOLSON, AND WILLIAM H. BUTLER CALCULATION OF THE
HUBBARD-TYPE MANY BODY INTERACTION PARAMETERS USING CONSTRAINED DENSITY
FUNCTIONAL THEORY 97 MICHAEL SCHLUETER, MARK S. HYBERTSEN, AND NIELS E.
CHRISTENSEN A TIGHT-BINDING HAMILTONIAN FOR THE HIGH-TEMPERATURE
SUPERCONDUCTOR YBA2CU3UE7 103 M.J. DEWEERT, D.A. PAPACONSTANTOPOULOS, AND
W.E. PICKETT ACCURATE TIGHT-BINDING STUDIES OF ANTIFERROMAGNETIC STATES
IN LA 2 CU0 4 109 W.E. PICKETT AND D.A. PAPACONSTANTOPOULOS ELECTRONIC
STRUCTURE OF BCC CR-RU ALLOYS IN THE REGION OF COEXISTING
ANTIFERROMAGNETISM AND SUPERCONDUCTIVITY 115 D.D. JOHNSON AND W.E.
PICKETT PART III: STRUCTURAL PROPERTIES AND PHONONS *PREDICTING
PROPERTIES OF SOLIDS AT FINITE TEMPERATURES 123 J.D. JOANNOPOULOS, K.M.
RABE, AND M. NEEDELS ENERGETICS OF BCC-FCC LATTICE DEFORMATION IN IRON
135 GENRICH L. KRASKO AND G.B. OLSON ELECTRONIC STRUCTURE VS PHASE IN A1
3 V 141 J.-H. XU COHERENCY STRAIN MODELING OF ELASTIC MODULI IN CU/NB
MULTILAYERS 147 A.F. JANKOWSKI STUDIES OF LARGE LITHIUM CLUSTERS AND
THEIR VACANCIES WITH HIGHLY OPTIMIZED LOCALIZED ORBITALS 153 MARK R.
PEDERSON, JOSEPH G. HARRISON, AND BARRY M. KLEIN MEG DENSITY FUNCTIONAL
CALCULATION OF ZEOLITE ENERGIES 159 HARRY H. HUMMEL AND ROY G. GORDON
ELECTRON-PHONON COUPLING STRENGTH OF SPECIFIC PHONONS FROM FIRST
PRINCIPLES LAPW CALCULATIONS 165 H. KRAKAUER, R.E. COHEN, AND W.E.
PICKETT FIRST-PRINCIPLES PHONON CALCULATIONS FOR LA2CU04 171 R.E. COHEN,
W.E. PICKETT, AND HENRY KRAKAUER *FIRST-PRINCIPLES THEORY OF ALLOY PHASE
DIAGRAMS 177 ALEX ZUNGER, L.G. FERREIRA, AND S.-H. WEI *INVITED PAPER
NUMERICAL SIMULATIONS OF THE LATTICE STABILITY OF SS-PHASE HUME-ROTHERY
ALLOYS 189 M. DE GRAEF, B. VERLINDEN, AND L. DELAEY SOLID SOLUTIONS OF
AB2C4 DEFECT SEMICONDUCTORS 19 5 T.M. DE PASCALE, M. MARINELLI, F.
MELONI, G. MULA, M. SERRA, A. BORGHESI, G. GUIZZETTI, AND L. NOSENZO A
TIGHT BINDING MONTE CARLO SIMULATION APPROACH TO THE COHESIVE ENERGY OF
AMORPHOUS METALLIC ALLOYS 201 FREDERIC LANCON, LUC BILLARD, AND ALAIN
PASTUREL APPLICATION OF A NEW THREE-BODY POTENTIAL TO VITREOUS SILICA
AND SODIUM SILICATE GLASSES 2 07 B.P. FEUSTON, R.N. NEWELL, AND S.H.
GAROFALINI VIBRATIONAL LOCALIZATION AND VIBRATIONAL SPECTRA IN AMORPHOUS
SILICON 213 R. BISWAS, A.M. BOUCHARD, W.A. KAMITAKAHARA, G.S. GREST, AND
CM. SOUKOULIS THEORY AND CALCULATION OF THE THERMAL CONDUCTIVITY OF
AMORPHOUS SI 219 JOSEPH L. FELDMAN AND PHILIP B. ALLEN STRUCTURE OF
UNHYDROGENATED AMORPHOUS SILICON CARBIDE 225 P.C. KELIRES AND J. TERSOFF
PROPERTIES OF LIQUID AS: A FIRST PRINCIPLES CALCULATION 2 29 X.-P. LI,
P.B. ALLEN, R. CAR, AND M. PARRINELLO FIRST-PRINCIPLES GEOMETRY
OPTIMIZATION OF POLYSILANE 2 35 JOHN W. MINTMIRE PART IV: POINT AND LINE
DEFECTS ENHANCED AND RETARDED DIFFUSION OF SHALLOW IMPURITIES IN SILICON
243 CS. NICHOLS, CG. VAN DE WALLE, AND S.T. PANTELIDES NATIVE DEFECTS IN
DIAMOND, SIC, AND SI: ENERGETICS AND SELF-DIFFUSION 249 A. ANTONELLI, C.
WANG, J. BERNHOLC, AND R.F. DAVIS DEFECT STUDIES IN SILICON DIOXIDE BY
LOCAL DENSITY APPROXIMATION TOTAL ENERGY METHODS 2 55 DOUGLAS C ALLAN,
MICHAEL P. TETER, JOHN D. JOANNOPOULOS, YANEER BAR-YAM, AND SOKRATES T.
PANTELIDES OXYGEN PRECIPITATION IN SILICON: MONTE CARLO AND
DETERMINISTIC STUDIES 261 JAMES P. LAVINE, RUSSELL J. TARAS, AND GILBERT
A. HAWKINS MONTE CARLO SIMULATION OF PRECIPITATE NUCLEATION AND GROWTH:
TIME DEPENDENT RESULTS 267 JAMES P. LAVINE AND GILBERT A. HAWKINS
ATOMISTIC SIMULATION OF IONIC AND ELECTRONIC DEFECTS IN YBA2CU307 273
ROGER C. BAETZOLD AND M. SAIFUL ISLAM CALCULATING BARRIERS TO OXYGEN
PENETRATION ON METAL OXIDES WITH THE EFFECTIVE-MEDIUM THEORY 279 MARIA
RONAY AND PETER NORDLANDER DERIVATION OF MANY-BODY POTENTIALS FOR
EXAMINING DEFECT BEHAVIOR IN BCC NIOBIUM 285 JAMES M. ERIDON AND SATISH
RAO COMPUTER SIMULATION OF POINT DEFECTS IN HEXAGONAL CLOSE PACKED
METALS 291 EDUARDO J. SAVINO AND ANA M. MONTI POINT AND EXTENDED DEFECT
PROPERTIES IN H.C.P. METALS REVEALED BY ATOMIC-SCALE CALCULATIONS 297
D.J. BACON *DISL0CATION CORE PROPERTIES IN BULK AND LAYERED MATERIALS 3
03 M. S. DUESBERY, B. GROSSMANN, AND B. JOOS ATOMIC STRUCTURE OF A 60
DISLOCATION IN BULK SILICON AND GERMANIUM, AND AT GE/SI INTERFACE 317
A.S. NANDEDKAR AND J. NARAYAN MOLECULAR DYNAMICS STUDY OF CRACK
PROPAGATION IN NI-AL 323 S. CHARPENAY, P.C. CLAPP, J.A. RIFKIN, Z.Z. YU,
AND A.F. VOTER PART V: INTERFACES AND SURFACES *AB-INITIO MOLECULAR
DYNAMICS APPROACH TO THE STUDY OF GRAIN BOUNDARIES IN SEMICONDUCTORS 3
33 E. TARNOW, P.D. BRISTOWE, J.D. JOANNOPOULOS, AND M.C. PAYNE
STACKING-FAULT ENERGIES IN SILICON, DIAMOND, AND SILICON CARBIDE 343
P.J.H. DENTENEER MOLECULAR DYNAMICS STUDIES OF SILICON SOLIDIFICATION
AND MELTING 349 MARCIA H. GRABOW, GEORGE H. GILMER, AND ALOYSIUS F.
BAKKER GROWTH KINETICS OF GRAIN-BOUNDARY INDUCED MELTING: A
MOLECULAR-DYNAMICS STUDY 35 5 S.R. PHILLPOT, J.F. LUTSKO, D. WOLF, AND
S. YIP *ATOMISTIC SIMULATIONS OF INTERFACES IN METALS AND ALLOYS 361
S.P. CHEN *INVITED PAPER ELECTRONIC STRUCTURE OF EXTENDED DEFECTS IN
CLOSE- PACKED METALS 373 S. CRAMPIN, D.D. VVEDENSKY, J.M. MACLAREN, AND
M.E. EBERHART HIGH-TEMPERATORE BEHAVIOR OF GRAIN BOUNDARIES FROM
EMBEDDED ATOM METHOD MOLECULAR DYNAMICS SIMULATION 379 J.F. LUTSKO, D.
WOLF, AND S.R. PHILLPOT NANOMETER-SCALE SHOCK-FRONT STRUCTURE IN METALS
3 87 PAUL A. TAYLOR AND BRIAN W. DODSON FUELL POTENTIAL, TOTAL ENERGY
LMTO CALCULATION OF INTERFACE STRUCTURE IN TI-C AND W-C SUPERLATTICES
393 DAVID L. PRICE AND BERNARD R. COOPER COMPUTER SIMULATIONS OF
EPITAXIAL INTERFACES 39 9 S.A. DREGIA, P. WYNBLATT, AND C.L. BAUER THE
ENERGETICS ASSOCIATED WITH THE FORMATION OF INTERFACES, MULTILAYERS AND
ADLAYERS 405 R.E. WATSON, M. WEINERT, G.W. FERNANDO, AND J.W. DAVENPORT
*MOLECULAR DYNAMICS STUDY OF A MODEL LANGMUIR-BLODGETT FILM 411 JAMES P.
BAREMAN, GIANNI CARDINI, AND MICHAEL L. KLEIN MECHANISMS OF MOLECULAR
BEAM EPITAXIAL GROWTH ON RECONSTRUCTED SI{100}: THERMAL AND ENERG1ZED
BEAMS 419 B.J. GARRISON, M.T. MILLER, AND D.W. BRENNER *FLUORINE-SILICON
REACTIONS AND THE ETCHING OF CRYSTALLINE SILICON 425 CHRIS G. VAN DE
WALLE, F.R. MCFEELY, AND S.T. PANTELIDES FIRST PRINCIPLES STUDY OF
HYDROGEN ADSORPTION AND DIFFUSION ON TRANSITION METAL SURFACES:
APPLICATION TO THE RU (0001) SURFACE 437 JAMES R. CHELIKOWSKY AND M.-Y.
CHOU THE INTERACTION OF AN ATOM WITH A SURFACE: A MODEL BASED ON
EFFECTIVE MEDIUM THEORY 443 M. KARIMI AND G. VIDAL I FIRST PRINCIPLES
CALCULATIONS OF SURFACE STRESS 4 51 ROBERT D. MEADE AND DAVID VANDERBILT
ELECTROSTATIC MODELS OF RELAXATION AT METAL SURFACES 4 57 P.M. MARCUS,
P. JIANG, AND F. JONA AUTHOR INDEX 4 65 SUBJECT INDEX 4 67 *INVITED
PAPER
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| spelling | Atomic scale calculations in materials science symposium held November 28 - December 1, 1988, Boston, Massachusetts, USA eds.: J. Tersoff ... Pittsburgh, Pa. 1989 XI, 471 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Materials Research Society: Materials Research Society symposia proceedings 141. Werkstoffforschung (DE-588)4189670-1 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1988 Boston Mass. gnd-content Werkstoffforschung (DE-588)4189670-1 s DE-604 Tersoff, J. edt Atomic Scale Calculations in Materials Science 1988 Boston, MA Sonstige (DE-588)1091243921 oth Materials Research Society: Materials Research Society symposia proceedings 141. (DE-604)BV001899105 141 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=003833049&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Atomic scale calculations in materials science symposium held November 28 - December 1, 1988, Boston, Massachusetts, USA Materials Research Society: Materials Research Society symposia proceedings Werkstoffforschung (DE-588)4189670-1 gnd |
| subject_GND | (DE-588)4189670-1 (DE-588)1071861417 |
| title | Atomic scale calculations in materials science symposium held November 28 - December 1, 1988, Boston, Massachusetts, USA |
| title_auth | Atomic scale calculations in materials science symposium held November 28 - December 1, 1988, Boston, Massachusetts, USA |
| title_exact_search | Atomic scale calculations in materials science symposium held November 28 - December 1, 1988, Boston, Massachusetts, USA |
| title_full | Atomic scale calculations in materials science symposium held November 28 - December 1, 1988, Boston, Massachusetts, USA eds.: J. Tersoff ... |
| title_fullStr | Atomic scale calculations in materials science symposium held November 28 - December 1, 1988, Boston, Massachusetts, USA eds.: J. Tersoff ... |
| title_full_unstemmed | Atomic scale calculations in materials science symposium held November 28 - December 1, 1988, Boston, Massachusetts, USA eds.: J. Tersoff ... |
| title_short | Atomic scale calculations in materials science |
| title_sort | atomic scale calculations in materials science symposium held november 28 december 1 1988 boston massachusetts usa |
| title_sub | symposium held November 28 - December 1, 1988, Boston, Massachusetts, USA |
| topic | Werkstoffforschung (DE-588)4189670-1 gnd |
| topic_facet | Werkstoffforschung Konferenzschrift 1988 Boston Mass. |
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