Lattice dynamics studies of grain boundary structures. I. Method and application to stability
Document Type
Article
Publication Date
2-1-1980
Department
Department of Materials Science and Engineering
Abstract
The method of lattice dynamics has been applied to an atomistic model of a grain boundary with emphasis on its utility in examining structural instability. A 36.9° [001] coincidence symmetrical tilt boundary was used with a Morse pairwise potential. Several structures derived by a static relaxation procedure were studied. Stable structures are characterized by a vibrational spectrum consisting of real frequencies only, while one of the statically relaxed structures yielded a pair of imaginary frequencies and therefore was unstable. A comparison of the lattice dynamics method with other methods for testing stability of a defect configuration is given.
Publication Title
Surface Science
Recommended Citation
Earmme, Y.,
Lee, J.,
Harrison, R.,
&
Bishop, G.
(1980).
Lattice dynamics studies of grain boundary structures. I. Method and application to stability.
Surface Science,
92(1), 174-184.
http://doi.org/10.1016/0039-6028(80)90251-4
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/5505