| Numéro |
J. Phys. Colloques
Volume 49, Numéro C5, Octobre 1988
Interface Science and Engineering '87An International Conference on the Structure and Properties of Internal Interfaces |
|
|---|---|---|
| Page(s) | C5-151 - C5-155 | |
| DOI | https://doi.org/10.1051/jphyscol:1988512 | |
Interface Science and Engineering '87
An International Conference on the Structure and Properties of Internal Interfaces
J. Phys. Colloques 49 (1988) C5-151-C5-155
DOI: 10.1051/jphyscol:1988512
1 Cavendish Laboratory, Cambridge, CB3 OH3, Great-Britain
2 Massachusetts Institute of Technology, Cambridge, MA 02139, U.S.A.
An International Conference on the Structure and Properties of Internal Interfaces
J. Phys. Colloques 49 (1988) C5-151-C5-155
DOI: 10.1051/jphyscol:1988512
AB-INITIO CALCULATION OF THE MICROSCOPIC PROPERTIES OF A GRAIN BOUNDARY IN GERMANIUM
M.C. PAYNE1, 2, P.D. BRISTOWE2 et J.D. JOANNOPOULOS21 Cavendish Laboratory, Cambridge, CB3 OH3, Great-Britain
2 Massachusetts Institute of Technology, Cambridge, MA 02139, U.S.A.
Abstract
An application of the molecular dynamics simulated annealing method for performing total energy calculations is made to the study of the microscopic structure of a high-angle grain boundary in germanium. In particular, two low energy Σ=5 (001) twist boundary structures are identified and their detailed bonding geometry is analysed by determining the local distribution of valence electron charge density. The structures are shown to exhibit two intrinsic defects : four-membered rings and three-fold coordinated atoms.