Atomistic studies of grain boundaries in alloys and compounds: Progress report, July 1987-June 1988. [Ni-Al ordered alloys; Cu-Ag and Cu-Bi disordered alloys]
In this research project we investigate the atomic structure and atomic level processes which occur at grain boundaries in binary alloys, both disordered and ordered. Atomistic, computer simulation studies of grain boundaries are carried out with the aim to elucidate the differences in structure, cohesion and, in general, physical and mechanical properties of boundaries in alloys when compared with those in pure materials. Until now most atomistic computer simulations utilized empirically constructed pair-potentials to describe interatomic forces. This is adequate when studying those structural aspects which are general, common to boundaries in various metals and alloys, and do not involve electronic, chemical and cohesive properties. An example is the investigation of those differences between boundaries in pure f.c.c. metals and Ll/sub 2/ compounds that are related to the ordering tendency, which have been made as a part of this project. However, development of the studies of grain boundaries beyond purely structural considerations requires a more fundamental description of atomic interactions. For this reason we have concentrated at this stage upon the development of physically justified and adequate descriptions of atomic interactions. Two different approaches have been followed. First, empirical many-body potentials are being constructed for binary alloys and, secondly, a quantum mechanically based tight binding method for treating extended lattice defects such as grain boundaries is being developed. 10 refs.
- Research Organization:
- Pennsylvania Univ., Philadelphia (USA). Dept. of Materials Science and Engineering
- DOE Contract Number:
- FG02-87ER45295
- OSTI ID:
- 7010368
- Report Number(s):
- DOE/ER/45295-1; ON: DE88011939
- Resource Relation:
- Other Information: Portions of this document are illegible in microfiche products
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ALUMINIUM ALLOYS
GRAIN BOUNDARIES
INTERATOMIC FORCES
BINARY ALLOY SYSTEMS
BISMUTH ALLOYS
COPPER ALLOYS
NICKEL ALLOYS
SILVER ALLOYS
COMPUTERIZED SIMULATION
PROGRESS REPORT
ALLOY SYSTEMS
ALLOYS
CRYSTAL STRUCTURE
DOCUMENT TYPES
MICROSTRUCTURE
SIMULATION
360102* - Metals & Alloys- Structure & Phase Studies