Generalized stacking fault energy surfaces and dislocation properties of silicon: A first-principles theoretical study
- 1 December 1996
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine A
- Vol. 74 (6) , 1367-1384
- https://doi.org/10.1080/01418619608240729
Abstract
The generalized stacking fault (GSF) energy surfaces have received considerable attention due to their close relation to the mechanical properties of solids. We present a detailed study of the GSF energy surfaces of silicon within the framework of density functional theory. We have calculated the GSF energy surfaces for the shuffle and glide set of the (111) plane, and that of the (100) plane of silicon, paying particular attention to the effects of the relaxation of atomic coordinates. Based on the calculated GSF energy surfaces and the Peierls–Nabarro model, we obtain estimates for the dislocation profiles, core energies, Peierls energies, and the corresponding stresses for various planar dislocations of silicon.Keywords
All Related Versions
This publication has 30 references indexed in Scilit:
- Ledge effects on dislocation emission from a crack tip: A first-principles study for siliconPhilosophical Magazine Letters, 1996
- Atomic modes of dislocation mobility in siliconPhilosophical Magazine A, 1995
- Peierls-Nabarro model of dislocations in silicon with generalized stacking-fault restoring forcesPhysical Review B, 1994
- Dislocation nucleation at metal-ceramic interfacesActa Metallurgica et Materialia, 1992
- Molecular Dynamics Studies of Defects in SiMRS Proceedings, 1990
- Dislocation dissociation widths in silicon at low temperature under controlled high-stress orientationsPhilosophical Magazine A, 1989
- Unified Approach for Molecular Dynamics and Density-Functional TheoryPhysical Review Letters, 1985
- Equilibre statique entre dislocations partielles dans du silicium déformé sous contrainte uniaxialePhysica Status Solidi (a), 1984
- Structural-energy calculations based on norm-conserving pseudopotentials and localized Gaussian orbitalsPhysical Review B, 1981
- Inhomogeneous Electron GasPhysical Review B, 1964