National Academies Press: OpenBook
Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×

NRL STRATEGIC SERIES

Computational and Theoretical Techniques for Materials Science

Panel on Computational and Theoretical Techniques for Materials Science

Naval Studies Board

Commission on Physical Sciences, Mathematics, and Applications

National Research Council

NATIONAL ACADEMY PRESS
Washington, D.C.
1995

Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×

NOTICE: The project that is the subject of this report was approved by the Governing Board of the National Research Council, whose members are drawn from the councils of the National Academy of Sciences, the National Academy of Engineering, and the Institute of Medicine. The members of the panel responsible for this report were chosen for their special competences and with regard for appropriate balance.

This report has been reviewed by a group other than the authors according to procedures approved by a Report Review Committee consisting of members of the National Academy of Sciences, the National Academy of Engineering, and the Institute of Medicine.

The National Academy of Sciences is a private, nonprofit, self-perpetuating society of distinguished scholars engaged in scientific and engineering research, dedicated to the furtherance of science and technology and to their use for the general welfare. Upon the authority of the charter granted to it by the Congress in 1863, the Academy has a mandate that requires it to advise the federal government on scientific and technical matters. Dr. Bruce Alberts is president of the National Academy of Sciences.

The National Academy of Engineering was established in 1964, under the charter of the National Academy of Sciences, as a parallel organization of outstanding engineers. It is autonomous in its administration and in the selection of its members, sharing with the National Academy of Sciences the responsibility for advising the federal government. The National Academy of Engineering also sponsors engineering programs aimed at meeting national needs, encourages education and research, and recognizes the superior achievements of engineers. Dr. Harold Liebowitz is president of the National Academy of Engineering.

The Institute of Medicine was established in 1970 by the National Academy of Sciences to secure the services of eminent members of appropriate professions in the examination of policy matters pertaining to the health of the public. The Institute acts under the responsibility given to the National Academy of Sciences by its congressional charter to be an adviser to the federal government and, upon its own initiative, to identify issues of medical care, research, and education. Dr. Kenneth I. Shine is president of the Institute of Medicine.

The National Research Council was organized by the National Academy of Sciences in 1916 to associate the broad community of science and technology with the Academy's purposes of furthering knowledge and advising the federal government. Functioning in accordance with general policies determined by the Academy, the Council has become the principal operating agency of both the National Academy of Sciences and the National Academy of Engineering in providing services to the government, the public, and the scientific and engineering communities. The Council is administered jointly by both Academies and the Institute of Medicine. Dr. Bruce Alberts and Dr. Harold Liebowitz are chairman and vice chairman, respectively, of the National Research Council.

This work was performed under Department of Navy Contract N00014-93-C-0089 issued by the Office of Naval Research under contract authority NR 201-124. However, the content does not necessarily reflect the position or the policy of the Department of the Navy or the government, and no official endorsement should be inferred.

The United States Government has at least a royalty-free, nonexclusive, and irrevocable license throughout the world for government purposes to publish, translate, reproduce, deliver, perform, and dispose of all or any of this work, and to authorize others so to do.

Copyright 1995 by the National Academy of Sciences . All rights reserved.

Copies available from:

Naval Studies Board

National Research Council

2101 Constitution Avenue, N.W.

Washington, D.C. 20418

Printed in the United States of America

Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×

PANEL ON COMPUTATIONAL AND THEORETICAL TECHNIQUES FOR MATERIALS SCIENCE

David P. Landau,

University of Georgia,

Chair

Farid F. Abraham,

IBM Almaden Research Center

George G. Batrouni,

Thinking Machines Corporation

Jean M. Carlson,

University of California at Santa Barbara

James R. Chelikowsky,

University of Minnesota

Dale D. Koelling,

Argonne National Laboratory

Steven G. Louie,

University of California at Berkeley

Christian Mailhiot,

Lawrence Livermore National Laboratory

Alfred C. Switendick,

Idaho National Engineering Laboratory

Peter R. Taylor,

San Diego Supercomputer Center

Arthur R. Williams,

IBM T.J. Watson Research Center

Invited Participant

Brad Lee Holian,

Los Alamos National Laboratory

Navy Liaison Representative

Bhaktar Rath,

Naval Research Laboratory

Consultant

Sidney G. Reed, Jr.

Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×

NAVAL STUDIES BOARD

David R. Heebner,

Science Applications International Corporation (retired),

Chair

George M. Whitesides,

Harvard University,

Vice Chair

Albert J. Baciocco, Jr.,

The Baciocco Group, Inc.

Alan Berman,

Center for Naval Analyses

Norman E. Betaque,

Logistics Management Institute

Norval L. Broome,

Mitre Corporation

Gerald A. Cann,

Rockville, Maryland

Seymour J. Deitchman,

Chevy Chase, Maryland,

Special Advisor

Anthony J. DeMaria,

DeMaria ElectroOptics Systems, Inc.

John F. Egan,

Lockheed Martin Corporation

Ralph R. Goodman,

Applied Research Laboratory, Pennsylvania State University

Sherra E. Kerns,

Vanderbilt University

David W. McCall,

Far Hills, New Jersey

Robert J. Murray,

Center for Naval Analyses

Robert B. Oakley,

National Defense University

Alan Powell,

University of Houston

Mara G. Prentiss,

Jefferson Laboratory, Harvard University

Herbert Rabin,

University of Maryland

Julie JCH Ryan,

Booz, Allen and Hamilton

Keith A. Smith,

Vienna, Virginia

Robert C. Spindel,

Applied Physics Laboratory, University of Washington

David L. Stanford,

Science Applications International Corporation

H. Gregory Tornatore,

Applied Physics Laboratory, Johns Hopkins University

Richard H. Truly,

Georgia Tech Research University, Georgia Institute of Technology

J. Pace VanDevender,

Sandia National Laboratories

Vincent Vitto,

Lincoln Laboratory, Massachusetts Institute of Technology

Bruce Wald,

Arlington Education Consultants

Navy Liaison Representatives

Paul G. Blatch,

Office of the Chief of Naval Operations

Ronald N. Kostoff,

Office of Naval Research

Staff

Lee M. Hunt,

Director (through September 29, 1995)

Ronald D. Taylor,

Director (as of October 2, 1995)

Associate Director (July 1, 1994 through September 29, 1995)

Susan G. Campbell,

Administrative Assistant

Mary (Dixie) Gordon,

Information Officer

Angela C. Logan,

Project Assistant

Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×

COMMISSION ON PHYSICAL SCIENCES, MATHEMATICS, AND APPLICATIONS

Robert J. Hermann,

United Technologies Corporation,

Chair

Stephen L. Adler,

Institute for Advanced Study

Peter M. Banks,

Environmental Research Institute of Michigan

Sylvia T. Ceyer,

Massachusetts Institute of Technology

L. Louis Hegedus,

W.R. Grace and Co.

John E. Hopcroft,

Cornell University

Rhonda J. Hughes,

Bryn Mawr College

Shirley A. Jackson,

U.S. Nuclear Regulatory Commission

Kenneth I. Kellermann,

National Radio Astronomy Observatory

Ken Kennedy,

Rice University

Hans Mark,

University of Texas at Austin

Thomas A. Prince,

California Institute of Technology

Jerome Sacks,

National Institute of Statistical Sciences

L.E. Scriven,

University of Minnesota

Leon T. Silver,

California Institute of Technology

Charles P. Slichter,

University of Illinois at Urbana-Champaign

Alvin W. Trivelpiece,

Oak Ridge National Laboratory

Shmuel Winograd,

IBM T.J. Watson Research Center

Charles A. Zraket,

Mitre Corporation (retired)

Norman Metzger,

Executive Director

Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×
This page in the original is blank.
Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×

Preface

To assist with its long-term strategic planning, the Naval Research Laboratory (NRL) requested that the Naval Studies Board of the National Research Council (NRC) form a panel on computational and theoretical techniques for materials science. NRL's request for independent advice acknowledged that advanced and emerging materials are continually introducing opportunities for improved performance in a number of products and systems. The enhanced capabilities of computers, combined with advances in theory, are providing highly valuable capabilities for predicting material properties in conjunction with experimental efforts and performance. The capabilities will increase significantly with future computer power as well as expected advances in theory. The ability to model and simulate complex properties and performance —even processes such as corrosion, which involves a number of material transformations (e.g., surface chemistry, phase changes, crack propagation, and properties)—is open to such opportunities.

The phrase “materials by design,” with an increasingly theoretical component to the design process, is becoming a reality. Properties that are predicted to be in good agreement with experimental measurements are many, including mechanical and transport properties, thermal relationships, and spectral patterns. More challenging is the prediction of nonequilibrium and transformation properties in various materials as well as properties of disordered and frustrated materials. Property prediction based on process history is a challenge requiring new approaches, specifically as it relates to surface and interfacial reactions. Similarly, performance predictions based on knowledge of the properties of materials is a growing and necessary area if optimal use is to be made of advanced materials.

Given this background and these considerations, the panel was directed to address the following questions: Of the various material properties and processes under examination by theoretical and computational techniques used throughout the research community today, what opportunities appear to promise some of the more significant advances over the next decade? What is likely to be the impact of massively parallel computers in the prediction of material properties, processing models, and performance predictions? What computational codes and algorithms are likely to be most affected, and which will present difficulties in adapting to the massively parallel methods of computation? Which are likely to have the greatest impact when ultimately parallelized? How should ab initio calculations be coupled with modeling and performance simulations? Early discussions of the panel's task with NRL's director led, in the panel's considerations, to an emphasis on identifying opportunities likely to emerge as a result of anticipated large increases in computational power, rather than advances in scalable parallel processing.

Clearly, a number of important properties depend on the structure of atoms and molecules in a crystalline lattice. What is envisioned for the prediction of crystalline structures of materials? What is envisioned over the next decade relative to the prediction of transformation properties between materials (chemical changes, crystalline phase changes, material failure mechanisms, and transformations in noncrystalline materials)? Given NRL's resources and the likely Navy requirements, what are the implications of promising growth in this area?

During the course of its study, the panel met five times (December 20-21, 1993, at NRL; February 78 and April 21-22, 1994, in Washington, D.C.; July 7-8, 1994, at the Beckman Center, Irvine, California; and September 30-October 1, 1994, in Washington, D.C.). To acquaint themselves with ongoing activities and resources at NRL, panel members engaged in a comprehensive dialogue with NRL researchers in this area. For example, the meeting held at NRL provided an opportunity for research staff members to describe recent activities and future scientific plans. NRL scientists met with the panel again during the second meeting, and to facilitate further communication a special e-mail LISTSERV was set up to provide an additional avenue of discussion.

Page viii Cite
Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×

This document represents a focused view by the panel of some of the most interesting challenges in materials research for the coming decade and does not attempt to make an exhaustive summary of all aspects of materials science. The topical discussions in the areas are rapidly developing and the panel has limited its considerations to topics within its and NRL's range of expertise. Polymer studies, for example, do not represent an area of substantial current activity at NRL; this field was recently reviewed by an NRC committee in

Polymer Science and Engineering: The Shifting Research Frontiers (National Academy Press, Washington, D.C., 1994). Several other recent reviews complementing the present report merit special attention; these include the NRC report entitled Mathematical Research in Materials Science: Opportunities and Perspectives (National Academy Press, 1993), which discusses continuum and “effective media” approaches, and the January 1994 issue of Computational Materials Science, which discusses a number of emerging topics not discussed in the present report.

Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×

Contents

 Chapter 1–

 

Introduction and Summary

 

1

 Chapter 2–

 

Challenges in Materials Research for the Remainder of the Century

 

3

   

 New Materials

 

3

   

 Background

 

3

   

 Present Status and Critical Issues

 

3

   

 Future Theoretical Developments and Computing Forecast

 

4

   

 Semiconductors

 

5

   

 Optical Properties

 

6

   

 Background

 

6

   

 Present Status and Critical Issues

 

8

   

 Future Theoretical Developments and Computing Forecast

 

8

   

 Surfaces and Interfaces

 

9

   

 Critical Issues

 

10

   

 Forecast and Impact of High-Performance Computing

 

11

   

 Growth of Artificially Engineered Films

 

12

   

 Determination of Phenomenological Potentials

 

13

   

 Modeling Growth of Submonolayer Structures

 

13

   

 Systems Composed of Many Layers

 

13

   

 Steps

 

14

   

 Strained Layer Superlattices

 

14

   

 Surfactants

 

14

   

 High-Speed Deposition

 

14

   

 Nanoengineering of the Dynamical Behavior of Materials

 

15

   

 Chemical Dynamics: Surface Chemistry, Corrosion, Explosions

 

17

   

 Background

 

17

   

 Important Problems

 

18

   

 Molecular Hydrodynamics of Detonation

 

21

   

 Background

 

21

   

 Challenges for the Future

 

23

   

 Strength of Materials, Defects, High-Temperature Materials

 

23

   

 Background

 

23

   

 Computational Issues and Forecast

 

24

   

 Composites, Polymers, Ceramics

 

25

   

 Background

 

25

   

 Present Status and Critical Issues

 

27

   

 Future Theoretical Developments and Computing Forecast

 

27

   

 Alloy Phase Diagrams

 

28

   

 Magnetic Materials

 

30

Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×
Page R1
Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×
Page R2
Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×
Page R3
Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×
Page R4
Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×
Page R5
Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×
Page R6
Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×
Page R7
Page viii Cite
Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×
Page R8
Suggested Citation:"Front Matter." National Research Council. 1995. Computational and Theoretical Techniques for Materials Science. Washington, DC: The National Academies Press. doi: 10.17226/9025.
×
Page R9
Next: Introduction and Summary »
Computational and Theoretical Techniques for Materials Science Get This Book
×
MyNAP members save 10% online.
Login or Register to save!
  1. ×

    Welcome to OpenBook!

    You're looking at OpenBook, NAP.edu's online reading room since 1999. Based on feedback from you, our users, we've made some improvements that make it easier than ever to read thousands of publications on our website.

    Do you want to take a quick tour of the OpenBook's features?

    No Thanks Take a Tour »
  2. ×

    Show this book's table of contents, where you can jump to any chapter by name.

    « Back Next »
  3. ×

    ...or use these buttons to go back to the previous chapter or skip to the next one.

    « Back Next »
  4. ×

    Jump up to the previous page or down to the next one. Also, you can type in a page number and press Enter to go directly to that page in the book.

    « Back Next »
  5. ×

    Switch between the Original Pages, where you can read the report as it appeared in print, and Text Pages for the web version, where you can highlight and search the text.

    « Back Next »
  6. ×

    To search the entire text of this book, type in your search term here and press Enter.

    « Back Next »
  7. ×

    Share a link to this book page on your preferred social network or via email.

    « Back Next »
  8. ×

    View our suggested citation for this chapter.

    « Back Next »
  9. ×

    Ready to take your reading offline? Click here to buy this book in print or download it as a free PDF, if available.

    « Back Next »
Stay Connected!