Computer simulation on surfaces and (001) symmetric tilt grain boundaries in Ni, Al, and Ni/sub 3/Al

Journal Article · Sun Jan 01 00:00:00 EST 1989 · J. Mat. Res.; (United States)

OSTI ID:6319253

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

We have used ''local volume'' (embedded atom) type potentials to study the surfaces and grain boundaries of Ni, Al, and Ni/sub 3/Al. The simulations show that with appropriately fit potentials, the surface and grain boundnary structure can be realistically calculated. The surface rippling and relaxation show good agreement with experiments. The energies of most surfaces and grain boundaries also agree with existing data. The structural unit model for grain boundaries in Ni/sub 3/Al shows the same generic units as in pure metals, but with large variations due to distortions and multiplicity. The utility of the structural unit model is thus more limited for alloys. The grain boundary energies were found to be the highest for Al-rich Ni/sub 3/Al grain boundaries, and depend significantly on the local composition of the grain boundary. The cusps in the grain boundary energy as a function of misorientation angle are different for different grain boundary stoichiometries. The Ni/sub 3/Al grain boundaries have approximately the same grain boundary energy and cohesive energy as that of Ni.

• Research Organization: Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6319253
• Journal Information: J. Mat. Res.; (United States), Vol. 4:1
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALUMINIUM
GRAIN BOUNDARIES
ALUMINIUM ALLOYS
NICKEL
NICKEL ALLOYS
ADHESION
COMPUTERIZED SIMULATION
CRYSTAL STRUCTURE
ENERGY
FCC LATTICES
IMPURITIES
SURFACES
ALLOYS
CRYSTAL LATTICES
CUBIC LATTICES
ELEMENTS
METALS
MICROSTRUCTURE
SIMULATION
TRANSITION ELEMENTS
360102* - Metals & Alloys- Structure & Phase Studies