A simulation study of interfaces in Ni, Al, and Ni/sub 3/Al with and without boron

Conference · Thu Jan 01 00:00:00 EST 1987

OSTI ID:6339939

Chen, S P; Voter, A F; Srolovitz, D J

Atomistic simulations of free surfaces and (001) symmetric tilt grain boundaries in pure Ni and Al and the intermetallic, Ni/sub 3/Al, are presented. In the vicinity of the grain boundary, we show the existence of a rapidly decaying oscillatory strain which is similar to that observed at free surfaces. The total expansion or excess volume associated with the grain boundary is shown to be proportional to the grain boundary energy. The atomistic structures of the simulated grain boundaries have been analyzed in terms of the structural unit model, which is found to be of limited utility in the case of the intermetallic. Preliminary results show that boron segregates more strongly to grain boundaries than to free surfaces. Boron segregation strengthens the grain boundary but has little effect on grain boundary structure other than a small local expansion.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 6339939
• Report Number(s): LA-UR-87-2366; CONF-870793-1; ON: DE87013156
• Resource Relation: Conference: Conference on interface science and engineering, Lake Placid, NY, USA, 12 Jul 1987; Other Information: Portions of this document are illegible in microfiche products
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALUMINIUM
GRAIN BOUNDARIES
ALUMINIUM ALLOYS
NICKEL
NICKEL BASE ALLOYS
BORON ADDITIONS
ENERGY
INTERFACES
INTERMETALLIC COMPOUNDS
SEGREGATION
SIMULATION
ALLOYS
BORON ALLOYS
CRYSTAL STRUCTURE
ELEMENTS
METALS
MICROSTRUCTURE
NICKEL ALLOYS
TRANSITION ELEMENTS
360102* - Metals & Alloys- Structure & Phase Studies