Grain-boundary structures in hexagonal materials: Coincident and near coincident grain boundaries

Journal Article · Fri Jul 01 04:00:00 EDT 1994 · Metallurgical Transactions, A (Physical Metallurgy and Materials Science); (United States)

DOI:https://doi.org/10.1007/BF02665467· OSTI ID:7029559

Farkas, D ^[1]

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1. Virginia Polytechnic Inst. and State Univ., Blacksburg, VA (United States). Dept. of Materials Science and Engineering

Embedded atom method (EAM) simulations of the structure of grain boundaries in hexagonal metal, are presented. The simulations use recently developed interatomic potentials for Ti and Co. Structures were calculated for various symmetrical tilt boundaries with the [1,100] tilt axis. The structures obtained for both metals are very similar. The energies for the Co boundaries are higher than those for Ti by a factor of 2. The structural unit model was applied to the computed grain-boundary structures in these hexagonal materials. As in cubic materials, the structural unit model can describe a series of symmetrical tilt coincident boundaries. In addition, when the coincidence ratio in the grain-boundary plane varies with the c/a ratio, a structural unit-type model can describe the variation of grain-boundary structure with c/a ratio. This model is adequate for describing series of symmetrical tilt boundaries with the grain-boundary plane oriented perpendicular to a fixed crystallographic direction and varying c/a ratios. For the structures of the so-called near coincident boundaries that appear in these materials, it was concluded that near coincident boundaries behave similarly to exact coincidence boundaries if there is a coincident periodic structure in the grain-boundary plane. This may occur even without a three-dimensional (3-D) coincident site lattice.

• OSTI ID: 7029559
• Journal Information: Metallurgical Transactions, A (Physical Metallurgy and Materials Science); (United States), Journal Name: Metallurgical Transactions, A (Physical Metallurgy and Materials Science); (United States) Vol. 25:7; ISSN 0360-2133; ISSN MTTABN
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
COBALT
COMPUTERIZED SIMULATION
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ELEMENTS
GRAIN BOUNDARIES
GRAIN ORIENTATION
HEXAGONAL LATTICES
METALS
MICROSTRUCTURE
ORIENTATION
SIMULATION
TITANIUM
TRANSITION ELEMENTS