Hostname: page-component-848d4c4894-m9kch Total loading time: 0 Render date: 2024-05-12T17:56:57.628Z Has data issue: false hasContentIssue false
  • English
  • Français

Materials by Design – a Hierarchical Approach to the Design of New Materials

Published online by Cambridge University Press:  25 February 2011

James J. Eberhardt ,
P. Jeffrey Hay  and
Joseph A. Carpenter Jr
James J. Eberhardt
Affiliation:
U.S. Department of Energy, Energy Conversion and Utilization Technologies (ECUT), Washington, DC 20585
P. Jeffrey Hay
Affiliation:
Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, NM 87545
Joseph A. Carpenter Jr
Affiliation:
Oak Ridge National Laboratory, P.O. Box X, Oak Ridge, TN 37831
Get access

Abstract

Major developments in materials characterization instrumentation over the past decade have helped significantly to elucidate complex processes and phenomena connected with the microstructure of materials and interfacial interactions. Equally remarkable advances in theoretical models and computer technology also have been taking place during this period. These latter now permit, for example, in selected cases the computation of material structures and bonding and the prediction of some material properties. Two assessments of the state of the art of instrumental techniques and theoretical methods for the study of material structures and properties have recently been conducted. This paper will discuss aspects from these assessments of computational theoretical methods applied to materials. In addition, an approach will be presented which uses advanced instrumentation and complementary theoretical computational techniques in tandem in an effort to construct and verify hierarchies of models to translate engineering materials performance requirements into microscopic-level and atomic-level materials specifications (composition, structure, and bonding). Areas of practical interest include catalysis, tribology (contacting surfaces in relative motion), protective coatings, and metallurgical grain boundaries. A first attempt involving modeling of grain boundary adhesion in Ni3Al with and without boron additions will be discussed.

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 63: Symposium R – Computer-Based Microscopic Description of the Structure and Properties of Materials , 1985 , 191
Copyright
Copyright © Materials Research Society 1986

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. “Theory and Computer Simulation of Materials and Imperfections,” Division of Materials Sciences, U.S. Department of Energy (August 1984).Google Scholar
2. “Assessment of Theoretical and Experimental Tools for Applied Research and Exploratory Development in Certain Energy Technologies,” Energy Conversion and Utilization Technologies (ECUT) Program, U.S. Department of Energy (in progress).Google Scholar
3. Zener, C., Westinghouse Engineer, p. 148, September 1956.Google Scholar
4. von Hippel, A., Science 138, 91 (1962).Google Scholar
5. Liu, C. T. and Stiegler, J. O., “Ductile Ordered Intermetallic Alloys,” Science 226, 636 (1984).Google Scholar
6. Zunger, A., “Ternary Semiconductors and Ordered Pseudobinary Alloys: Electronic Structure and Predictions of New Materials,” paper presented at 1985 Sanibel Symposium, March 23, 1985, Marineland, Fla. (To be published in International Journal of Quantum Chemistry, 1985 Symposium Issue.)Google Scholar
7. Pettifor, D. G., “The Structural Stability of Binary Compounds,” in High Temperature Alloys: Theory and Design, Stiegler, J. O., ed., The Metallurgical Society of AIME, Warrendale, Pa., 1984, p. 61.Google Scholar
8. Aoke, K. and Izumi, O., Nippon Kinzoku Takkaishi 43, 1190 (1979).Google Scholar
9. Liu, C. T. and White, C. L., “Design of Polycrystalline Ni3Al Alloys,” in High Temperature Ordered Intermetallic Alloys, Koch, C. C., Liu, C. T., and Stoloff, N. S., eds., proceedings of Materials Research Society symposium held November 26–28, 1984, Boston, Mass., Materials Research Society, Pittsburgh, Pa., 1985, p. 365.Google Scholar