Predicting the structure and energy of a grain boundary in germanium
- 1 January 1989
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 1 (2) , 327-333
- https://doi.org/10.1088/0953-8984/1/2/001
Abstract
An ab initio molecular dynamics simulated quenching approach is used to study the properties of a (001) twist grain boundary in the Sigma =5 system in germanium. Interfacial total energies are mapped out over the entire range of possible relative in-plane translation states of the boundary. The analysis leads to predictions of the equilibrium translation state, the geometric structure, effective local volume and formation energy associated with this internal interface.Keywords
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