Workshop on Multiscale Materials Prediction:

Fundamentals and Industrial Applications

September 14 - 16, 1997, MIT

Supported by the Center for Materials Science and Engineering*, MIT, the Institute of Theoretical Physics and the Materials Research Laboratory at UC Santa Barbara, and ETH Zurich, with additional support from the Industrial Liaison Program and the Materials Processing Center, MIT.

*A National Science Foundation Materials Research Science and Engineering Center (MRSEC)


Participants will assess current capabilities for addressing critical problems in industrial materials technology through theory and simulation across the length scales characteristic of electronic-structure, atomistic, and microstructure modeling. Workshop is the third in a coordinated series aimed at fostering collaborations between universities and industry, with the participation of government laboratories.

Workshop Format and Venue

Plenary and two Invited Poster Sessions will be held at the Cambridge Center Marriott Hotel, Kendall Square, Cambridge. A block of rooms, under designation "MIT Multiscale Materials Prediction", has been reserved at the Marriott for September 13-15 at $155 per night; these will be released on August 24.

Program: Cambridge Center Marriott Hotel, Kendall Square, Cambridge

September 14 (Sunday)

9 AM Opening Remarks

9:10 Session I: Methods and Applications (chair: J. Joannopoulos)

M. Cohen (UC Berkeley) , "Predicting Properties of Materials"
K. Kremer (MPI-Mainz, Germany), "From Microscopic to Semi-Macroscopic Polymer Simulations"

(Break, 10:30-11:00)

J. F. Harris (MSI, San Diego), "Some Issues in Industrial Materials Modeling"
G. Olson (Northwestern Univ), "Systems Design of Hierarchically-Structured Materials: Advanced Steels"

(Lunch, 12:20-2:00)

2 PM Session II: Microstructures and Kinetics (Chair: G. Ceder)

O. Richmond (ALCOA), "On the Need for Chemicomechanical Modeling and Experiments in Alloy Development"
G. Martin (Saclay, France), "Modelling Configurational Kinetics in Driven Alloys"

(Break, 3:20-3:50)

C. Gandin (EPFL, Switzerland), "Modeling Dendritic Structures by Means of Cellular Automata"

Invited Posters (Presentations and Open Viewing)

September 15 (Monday)

9 AM Session III: Mechanical Behavior (Chair: -- A. Needleman)

J. R. Rice (Harvard Univ), "3D Elastodynamics of Cracking through Heterogeneous Solids: Crack Front Waves and Growth of Fluctuations"
F. Abraham (IBM-Almaden), "Instability Dynamics in Rapid Fracture: Studying Materials Failure Using Millions of Atoms"

(Break, 10:20-10:50)

L. Kubin (CNRS-ONERA, France), "Mesoscopic Simulations of Dislocations and Plasticity"
U. W. Suter (ETHZ, Switzerland), "Atomistic-Level Modeling of Mechanics of Polymer Solids"

(Lunch 12:20-2:00)

2 PM Session IV: Interfacial Phenomena (Chair: --)

K. Binder (Univ Mainz, Germany), "Simulation of Interfaces between Coexisting Phases in Materials"
D. Wolf (Argonne National Lab), "Interfacially Controlled Atomic Structure and High-Temperature Behavior of Polycrystalline Microstructures"

(Break, 3:20-3:50)

A. Sutton (Oxford Univ), "Electrical and Mechanical Properties of Metallic Nano-Contacts"

Invited Posters (Presentations and Open Viewing, 4:30-7:00)

September 16 (Tuesday)

9 AM Session V: Special Materials (Chair: E. Kaxiras)

D. Vanderbilt (Rutgers Univ), "Ferroelectric Instabilities in Perovskites"
M. Boyce (MIT), " Microstructure and Mechanical Performance of Polymeric Materials: Toughening Semi-Crystalline Polymers"

(Break, 10:20-10:50)

S. Suresh (MIT), "Coupled Effects in Layered Structures, Thin Films and Piezoelectric Solids: Modeling and Experiments"
J. Joannopoulos (MIT), "Microphotonic Materials and Structure"

(Lunch, 12:10-1:40)

1:40 PM Session VI: Processing and Performance (Chair: R. A. Brown)

G. Gilmer (Lucent Tech), "Simulation of Silicon Device Processing Using Atomistic Models"
K. Jensen (MIT), "Multiscale Simulations of Thin Film Growth - Linking Quantum Chemistry, Monte Carlo and Finite Element Predictions of Semiconductor Growth Processes"

Concluding Discussions (3:00-3:30)

Registration and Invited Posters

Workshop attendance will be limited to 130 participants, registration cutoff August 15. Registration Fee: $150. All posters are invited. Interested contributor should give title and brief abstraction on Registration Form. Further information and update:

Workshop Organization

Local Organizing Committee: L. Anand, T. Arias, M. Bawendi, M. Boyce, G. Ceder, J. Clark, G. Dresselhaus, K.Jensen, E. Kaxiras, G. Rutledge, M. Spearing, J. R. Williams

External Advisory Committee: J. S. Langer (UCSB), A. K. Cheetham (UCSB), U. W. Suter (ETH Zurich), J.C.Williams(GE)

Coordinators: R. A. Brown, J. Joannopoulos, S. Suresh, S. Yip (chair)

Application Form

PS file

EPS file

Invited Posters at the MIT Workshop on Multiscale Materials Prediction:
Fundamentals and Industrial Applications, September 14-16, 1997

We know of a good number of colleagues who have exciting and timely contributions for the Workshop, but because of the compact three-day schedule we are not able to invite everyone to take part in the plenary talks. Because we believe these contributions can be just as important, we wish to provide a suitable forum to bring them before all the Workshop Participants.

The format by which we will include additional contributions is to designate two special periods in the program as Invited Poster Sessions, to be held as part of the plenary program, immediately following the scheduled talks on the first two afternoons. Each Session will begin with brief presentations (3 min each) of the posters in the Session, followed by an open-ended period of viewing and discussion. Currents plans are to designate certain member(s) of the Local Organizing Committee to make the presentation on behalf of all the authors, using for each poster a single viewgraph specially prepared by the authors

Anyone who wishes to contribute an Invited Poster should send in a Registration Form giving the title and brief abstract. Feel free to contact anyone connected with workshop organization if that person is most knowledgeable person in your area. Once we know of your interest, we will follow up with the necessary further details.


Abraham, Farid
"Instability Dynamics in Rapid Fracture: Studying Materials Failure Using Millions of Atoms"

Allen, Samuel
Prof., DMSE, MIT,, (fx) 8-7874, (ph) 3-6939

Baca, Adra
Member of Tech. Staff/Materials Research, AMP, Inc., (fx) 717-592-7945, (ph) 717-592-7942

Binder, Kurt
"Simulation of Interfaces between Coexisting Phases in Materi als"

Boyce, M., (ph) 617-253-2342
"Microstructure and Mechanical Performance of Polymeric Materials: Toughening Semi-Crystalline Polymers"

Breedis, John
Materials Engineer, AMP, Inc., (fx) 717-92-7945, (ph) 717-592-7943

Cassenti, Brice
Senior Principal Engineer, United Technologies Res. Ctr., Hartford,, (ph) 860-610-7526

Chang, Jim C.I.
Director, Aerospace & Mat Sci Directorate, AFOSR, Bolling AFB, DC,, (fx) 202-767-4988, (ph) 202-767-4987

Chizmeshya, Andrew
Dr., Dept. of Physics, Arizona State University, Tempe, AZ,, (ph) 602-965-0667, abstract forthcoming

Cohen, Marvin
"Predicting Properties of Materials"

Condat, Marc
Vice Manager, Chemical Sciences Dept., CNRS (Centre National de la Recherche Scientifique),, or (fx) 33-144-965-010, (ph) 33-144-965-096

Coronell, Dan
Section Manager, Equipment Stimulating Group, Austin , TX,, (fx) 512-933-5262, (p h) 512-933-2051

Demkov, Alex
Dr. Sr Staff Scientist, Predictive Eng. Lab., Motorola, Inc., Mesa, AZ, (fx) 602-655-5013, (p h) 602-655-2454 "Theoretical Investigation of the Initial Oxidation of Si"

DePristo, Andrew E.
Dr., Interim Program Manager, Materials Science Div., DOE

Derby, James
R&D, Materials, EG&G, Cranston, RI,, (fx) 401-463-6820, (ph) 401-463-5270

Fitzsimmons, Timothy
Div. of Materials Sciences, US DOE, (fx) 301-903-9513, (ph) 301-903-9830

Fossey, Stephen
Materials Res. Eng., US Army Natick RD&E Center, (fx) 508-233-5521, (ph ) 508-233-5360

Gandin, Charles Andre
"Modeling of Dendritic Grain Structures by Means of Cellular Automata"

Gilmer, George
"Simulations of silicon device processing using atomistic mo dels"

Grujicic, Mica
Prof., Mech. Eng., Clemson Univ., (fx) 864-656-4435, (ph) 864-65 6-5639. His collaborator, Dr. Genrich, will provide poster i nfo.

Harris, John F.
EOM/TMM Director, Molecular Simulations, Inc., San D iego,, (fx) 619-458-0138, (ph) 619-548-5367
"Some Issues in Industrial Materials Modelling"

Heaney, Michael B.
Sr. Staff Scientist, Raychem Corp., Menlo Park, CA, (fx) 415-361-6405, (ph) 415-361 -2484
"A Peridation Model of the Temperature Dependent Res istivity in Disordered Carbon-Black Polymer Composites," Michael Heaney and Heidi Pan

Jensen, Klaus
"Multiscale Simulations of Thin Film Growth - Linking Quantu m Chemistry, Monte Carlo & Finite Element Predictions of Semiconductor Gr owth Processes"

Kaburaki, Hideo
Principal Researcher, Group Leader, Ctr for Promotio n of Computational Sci & Eng., Japan Atomic Energy Resear ch Institute,, (fx) 81-29-282-682 6, (ph) 89-29-282-6070
"Intrinsic Crossover Mechanism for Thermal Conductio n in Rare-Gas Crystals"

Kai, Zhang
Development Eng., Parker Hannifin, Woburn, MA, (fx) 617-939-4155, (ph) 617-939-4127

Kniazzeh, Alfredo
Polaroid, Waltham,, (fx) 617-386-1484, (ph) 617-3 86-1620

Kohn, Robert V.
Professor, Courant Institute, New York University,, (fx) 212-995-4121

Kremer, Kurt
"From Microscopic to Semi-macroscopic Polymer Simulations"

Kriven, Waltraud (Trudy)
Professor, Mat Sci & Eng, U Illinois Urbana-Chanpaign,, (fx) 217-244-6917, (ph) 217-333-5258
"Toughening of Ceramic Composites by Transformation Weakening of Interphases"

Kubin, Ladislas
"Mesoscopic Simulations of Dislocations and Plasticity"

Lipton, Robert
Professor, Dept. of Material Sciences, Worcester Pol ytechnic Inst., MA,, (ph) 508-831-5321

Mailhiot, Christian
Division Leader, Physics Dept., Lawrence Livermore Nat. Lab.,, (fx) 510-422-9488, (ph) 510-422-5 873

Martin, Georges

Marx, Klaus
FV/FLT, Robert Bosch GmbH,, (fx) 49-711-811-7617, (ph) 49-711-811-6031

Monette, Liza
Program Leader, Advanced Composite, Exxon R&E, Annan dale, NJ,, (fx) 908-730-3355, (ph) 908-730-2329

Moulin, Antoine
Laboratoire de Metallurgie Structurale, Universite P aris Sud,, (fx) 33-69-15-78-33, (p h) 33-69-15-67-08
"Study of the plasticity of silicon at a mesoscopic scale by numerical 3D simulation"

Olson, Greg

Rafii-Tabar, Hashem
Head of Res., Nano-Sci Simul Grp, Schl Math Sci, Uni v Greenwich, UK,, (fx)44-181-331-8665, (ph) 4 4-181-333-8548
"Multiscale Atomistic-Continuum Modelling of Crack P ropagation in 2D Metallic Plates"

Richmond, Owen

Rice, James R.
"3D Elastodynamics of Cracking through Heterogeneous Solids: Crack Front Waves & Growth of Fluctuations"

Rodgers, Brendan
Chief Engineer, Goodyear Tire & Rubber Co., Akron, O H,, (fx) 330-796-8818, (ph) 330-796-4856

Rodin, Gregory
Assoc. Prof., Aeorspace Eng. & Eng. Mechanics, Univ. Texas at Austin,, (fx) 512-471-5500, (ph) 512-471-4230
"Application of the fast multipole method to microme chanics"

Schmauder, Siegfried
Professor Dr. rer. nat., MPA Stuttgart, University of Stuttgart, schmauder@mpa.uni-stuttgart-de, (fx) 49-711-685-2635, (ph) 49-711-685-2556
"Micromechanical Modelling of the Mechanical Behavior of Composites," Schmauder, Dong, Lessle

Suresh, Subra--Overview/Keynote speaker
"Fundamental & Practical Issues in the Modeling of Layered M aterials for Structural Components & Microelectronics," (tentative)

Suter, Ulrich W.

Sutton, Adrian
"Electrical and Mechanical Properties of Metallic Nano-Conta cts"

Tadmor, Ellad
Postdoc, Div. of Eng & Applied Sci, Harvard, Gordon McKay Laboratory,, (fx) 617-496-4654, (ph) 617 -496-0060

Tang, Meijie
Physicist, H-Div./P&ST, Livermore NL, CA,, (fx) 510-422-6594, (ph) 510-422-2415
"A Mesoscopic Approach to Dislocation Mobility and t he Mechanical Response in bcc Single Crystals"

Tasaki, Ken
Ph.D., Chief Scientist, Mitsubishi Chemical America, San Jo se, CA,, (fx) 408-954-8494, (ph) 408-232-6229

Tewary, Vinod
Physicist, Materials Reliability Div., NIST, Boulder , CO,, (fx) 303-497-5030, (ph) 303-497-5753

Thomas, Edwin
Prof., DMSE, MIT,, (fx) 617-258-7874, (ph) 617-253-6901

Vanderbilt, David
"Ferroelectric Instabilities in Perovskites"

Visintainer, Jim
Dr., R&D Assoc., Goodyear Tire & Rubber Co., Akron, OH, (ph) 330-796-4673

Wang, Cai-Zhuang
Physicist, Iowa State U & DOE, Ames, IA,, (fx) 515-294-0689, (ph) 515-294-6934
"Atomistic Simulation of Materials Using Environment -Dependent Tight-Binding Potentials"

Wang Jian-Sheng
Research Scientist, Div. Eng. & Applied Science, Har vard,, (fx) 617-496-9771, (ph) 617-496-8245
"Why L12 intermetallics are brittle and how to make it ductile"

Williams, James C.

Wolf, Dieter
"Interfacially Controlled Atomic Structure and High-Temperat ure Behavior of Polycrystalline Microstructures by Molecular Dynamics Simula tion"

Wong, Channy
SMTS, Sandia National Lab, Albuquerque, NM,, (fx) 505-844-4523, (ph) 505-844-3530

Wu, Shi-Yu
Professor, Dept. of Physics, University of Louisvill e, KY,, (fx) 502-852-0742, (ph) 502-852-3335

Zhang, Shuguang
Principal Res. Sci., Biology, MIT, (fx) 617-258-0204, (ph) 617-258-0208
"Molecular Modelling of Self-Assembling peptide Mate rials in Biology and Engineering"

Zhu, Jing
Physicist, H-Div., Livermore NL, CA,, (ph) 510-422-2178



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