Volume 677, Issue 1

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December 2001

Symposium AA — Advances in Materials Theory and Modeling–Bridging Over Multiple-Length and Time Scales

Issue Editors:

V. Bulatov,
F. Cleri,
L. Colombo,
L. Lewis,
N. Mousseau

57 articles in this issue

Dislocation Nucleation and Propagation During Deposition of Cubic Metal Thin Films
W. C. Liu
Y. X. Wang
Hanchen Huang
OriginalPaper 21 March 2011 Article: 732
Self-interstitial Diffusion in a-Zirconium
W. J. Zhu
C. H. Woo
Hanchen Huang
OriginalPaper 21 March 2011 Article: 731
Atomistic Simulation of kinks for 1/2a<111> Screw Dislocation in Ta
Guofeng Wang
Alejandro Strachan
Willam A. Goddard III
OriginalPaper 21 March 2011 Article: 730
Particle Dynamic Simulation of Semi-Solid Metal Rheology
Andrew M. Mullis
OriginalPaper 21 March 2011 Article: 718
Molecular Modeling of the Dielectric Saturation in Proton Exchange Membranes
Reginald Paul
Stephen J. Paddison
OriginalPaper 21 March 2011 Article: 716
A Phase Field Model for Grain Refinement in Deeply Undercooled Metallic Melts
A. M. Mullis
R. F. Cochrane
OriginalPaper 21 March 2011 Article: 715
Dual Scale Simulation of Grain Growth Using a Multi Phase Field Model
Ingo Steinbach
Markus Apel
OriginalPaper 21 March 2011 Article: 714
Screening Beneficial Dopants to Cu Interconnect by Modeling
Chun-Li Liu
OriginalPaper 21 March 2011 Article: 713
Percolation/Diffusion through the Void Space of a Bed of Randomly Packed Particles of Different Sizes
Daniel P. Riley
Irina V. Belova
Graeme E. Murch
OriginalPaper 21 March 2011 Article: 711
Modeling of Sol-Gel Transition with Loop Network Formation and its Implications on Mechanical Properties
Hang-Shing Ma
Jean-H. Prévost
George W. Scherer
OriginalPaper 21 March 2011 Article: 710
Modeling of Chlorine Related Defects and Complexes in ZnMgSe
Yaxiang Yang
Leonid Muratov
John M. Wills
OriginalPaper 21 March 2011 Article: 426
Stoichiometry and Adhesion of Al/WC
Donald J. Siegel
Louis G. Hector Jr.
James B. Adams
OriginalPaper 21 March 2011 Article: 425
Material Parameters for Analytical and Numerical Modeling of Si and Strained SiGe Heterostructure Devices
S. C. Jain
A. Mehra
M. Willander
OriginalPaper 21 March 2011 Article: 424
Structural and vibrational properties of silicon dioxide thin films densified by medium-energy particles bombardment
Alexis Lefèvre
Laurent J. Lewis
Michael R. Wertheimer
OriginalPaper 21 March 2011 Article: 421
Disorder Defects Modelling for Some Ternary Crystals
Valeriy G. Voevodin
Olga V. Voevodina
OriginalPaper 21 March 2011 Article: 420
Impact Ionization and Auger Recombination in Semiconductors: Implementation Within the Flapw Code
S. Picozzi
A. Continenza
A. J. Freeman
OriginalPaper 21 March 2011 Article: 417
First Principles Simulations of Phase Stability in Stoichiometric and Doped LiMnO₂
Alexander I. Landa
Chun-Chieh Chang
Igor A. Abrikosov
OriginalPaper 21 March 2011 Article: 416
New Polaronic-Type Excitons in Ferroelectric Oxides: INDO-Calculations and Experimental Manifestation
Valentin S. Vikhnin
Roberts I. Eglitis
Gunnar Borstel
OriginalPaper 21 March 2011 Article: 415
Computer Simulation of Hydride Precipitation in Bi-crystalline Zirconium
X. Q. Ma
S. Q. Shi
L. Q. Chen
OriginalPaper 21 March 2011 Article: 414
Ab-initio modelling of atomic and molecular Hydrogen adsorption in graphite
Sara Letardi
Massimo Celino
Manuela Volpe
OriginalPaper 21 March 2011 Article: 411
Electronic and Optical Properties of Si/SiO₂ Superlattices from First Principles: Role of Interfaces.
Pierre Carrier
Gilles Abramovici
M. W. C. Dharma-wardana
OriginalPaper 21 March 2011 Article: 410
Linear Scaling DFT Calculations with Numerical Atomic Orbitals
P. Ordejón
E. Artacho
R. Weht
OriginalPaper 21 March 2011 Article: 96
Multiscale Modeling of Stress-Mediated Diffusion in Silicon - Volume Tensors
W. Windl
M. S. Daw
M. Laudon
OriginalPaper 21 March 2011 Article: 94
Novel Solid State Hybrid QM/MM Embedding Investigation into Methanol Synthesis over Cu Supported on ZnO Catalysts
Samuel A. French
S. T. Bromley
P. Sherwood
OriginalPaper 21 March 2011 Article: 93
A Kinetic Study of Hydrocarbons Reactivity on Palladium Catalysts through a DFT Approach
Valeria Bertani
Carlo Cavallotti
Sergio Carrá
OriginalPaper 21 March 2011 Article: 86
Characterization of the Activation-Relaxation Technique: Recent Results on Models of Amorphous Silicon
Rachid Malek
Normand Mousseau
G. T. Barkema
OriginalPaper 21 March 2011 Article: 84
Simulations of long time scale dynamics using the dimer method
Graeme Henkelman
Hannes Jónsson
OriginalPaper 21 March 2011 Article: 81
Effects of Nanostructure on Bulk Mechanical Properties of Nacre - 3D Finite Element Modeling of the Segmented/Layered Biocomposite
Dinesh R. Katti
Kalpana S. Katti
Mehmet Sarikaya
OriginalPaper 21 March 2011 Article: 78
A Simulation Study of Tracer Diffusion Concentration Profiles Resulting from the Transition from Dislocation Pipes to a Grain Boundary Slab
Irina V. Belova
Graeme E. Murch
OriginalPaper 21 March 2011 Article: 77
Coupled atomistic-mesoscopic model of polycrystalline plasticity
Fabrizio Cleri
Gregorio D’Agostino
Luciano Colombo
OriginalPaper 21 March 2011 Article: 76
A Molecular Orbital Study on the Optical Properties of Fluorescent Dyes
Su-Jin Park
Dae-Yup Shin
Jin-Kyu Lee
OriginalPaper 21 March 2011 Article: 74
Efficient Reconstruction of Multi-Phase Morphologies from Correlation Functions
Michael G. Rozman
Marcel Utz
OriginalPaper 21 March 2011 Article: 71
Development of an Ab-initio Model of the Lattice Thermal Conductivity in Semiconductor Thin Films and Nanowires
Jie Zou
Alexander Balandin
OriginalPaper 21 March 2011 Article: 67
Temperature and Strain-Rate Dependent Plastic Deformation of Carbon Nanotube
Chengyu Wei
Kyeongjae Cho
OriginalPaper 21 March 2011 Article: 65
Molecular-Dynamics Simulations of Magnetic Structures in Metallic Systems
Ralf Meyer
Laurent J. Lewis
OriginalPaper 21 March 2011 Article: 63
AB-Initio Calculation of the optical Properties of BN(110) Surface.
Giancarlo Cappellini
Guido Satta
Giovanni Onida
OriginalPaper 21 March 2011 Article: 62
Dielectric Polarization of Materials: A Modern View
Raffaele Resta
OriginalPaper 21 March 2011 Article: 61
Multi-Scale Simulations of Silicon Etching by Halides: Effects of Surface Reaction Rates.
Matthias Kratzer
Werner Steinhögl
Volker Höink
OriginalPaper 21 March 2011 Article: 56
Combination of Continuum and Atomistic Approaches for the Study of Dislocation Nucleation from Atomic Size Surface Defects
Sandrine Brochard
Pierre Beauchamp
Jean Grilhé
OriginalPaper 21 March 2011 Article: 55
Recent Progress Toward an Integrated Multiscale-Multiphysics Model of Reactor Pressure Vessel Embrittlement
B. D. Wirth
G. R. Odette
R. E. Stoller
OriginalPaper 21 March 2011 Article: 52
Applications of Real-Time Multiresolution Analysis for Molecular Dynamics Simulations of Infrequent Events
David A. Richie
Jeongnim Kim
John W. Wilkins
OriginalPaper 21 March 2011 Article: 51
In-plane Thermal and Electronic Transport in Quantum Dot Superlattice
A. Khitun
J. L. Liu
G. Chen
OriginalPaper 21 March 2011 Article: 49
Novel Model for the Optical Function: Application to Hexagonal Gan
Y. Chan
Aleksandra B. Djurišic
E. Herbert Li
OriginalPaper 21 March 2011 Article: 48
Ab-initio modelling of atomic and molecular Hydrogen adsorption in graphite
Sara Letardi
Massimo Celino
Manuela Volpe
OriginalPaper 21 March 2011 Article: 47
Deep levels of antisite defects clusters in ZnGeP₂
Valeriy G. Voevodin
Sergey N. Grinyaev
OriginalPaper 21 March 2011 Article: 46
Transmittance Quantities Probability Distributions of Waves through Disordered Systems
Gabriel Cwilich
Fredy R. Zypman
OriginalPaper 21 March 2011 Article: 45
Investigation of the Electron Energy Spectrum in a Three Dimensional Regimented Tetragonal Quantum Dot Superlattice
Olga L. Lazarenkova
Alexander A. Balandin
OriginalPaper 21 March 2011 Article: 44
Lattice parameter dependence versus composition in semiconductor alloys: the InGaAs case
C. Ferrari
E. Villaggi
G. Rossetto
OriginalPaper 21 March 2011 Article: 41
A Combined Density Functional and Monte Carlo Study of Polycarbonate
R. O. Jones
P. Ballone
OriginalPaper 21 March 2011 Article: 31
Pulse frequency effect on neutron damage in a-Iron:A KMC analysis
J. M. Perlado
D. Lodi
M. J. Caturla
OriginalPaper 21 March 2011 Article: 25

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