Generalized stacking fault energy surfaces and dislocation properties of silicon: A first-principles theoretical study
نویسندگان
چکیده
منابع مشابه
Generalized stacking fault energy surfaces and dislocation properties of aluminum
We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation core properties of aluminum. The generalized stacking fault energy surfaces entering the model are calculated by using first-principles Density Functional Theory (DFT) with pseudopotentials and the embedded atom method (EAM). Various core properties, including the core width, splitting behav...
متن کاملGeneralized-stacking-fault energy surface and dislocation properties of aluminum
We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation properties of aluminum. The generalized-stacking-fault ~GSF! energy surface entering the model is calculated by using first-principles density functional theory ~DFT! and the embedded-atom method ~EAM!. Various core properties, including the core width, dissociation behavior, energetics, and...
متن کاملGeneralized stacking fault energy, ideal strength and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation
In an effort to establish a scientific foundation for the computational development of advanced Mg-based alloys, a systematic study of the generalized stacking fault (GSF) energy curves has been undertaken. Additionally, the associated stable and unstable stacking and twinning fault energies, ideal shear strengths, and comparative twinnability have been investigated in terms of first-principles...
متن کاملGeneralized-stacking-fault energy and twin-boundary energy of hexagonal close-packed Au: A first-principles calculation
Although solid Au is usually most stable as a face-centered cubic (fcc) structure, pure hexagonal close-packed (hcp) Au has been successfully fabricated recently. However, the phase stability and mechanical property of this new material are unclear, which may restrict its further applications. Here we present the evidence that hcp → fcc phase transformation can proceed easily in Au by first-pri...
متن کاملOptical Properties of Silicon Nanocrystals: a First Principles Study
Ab initio quasiparticle gaps, self-energy corrections, exciton Coulomb energies, and optical gaps of Si nanocrystals are calculated using the higher-order finite difference pseudopotential method. The calculations are performed in real space on hydrogen-passivated Si clusters with diameters up to 30 Å (> 1000 atoms). The size-dependent self-energy correction is enhanced substantially compared t...
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ژورنال
عنوان ژورنال: Philosophical Magazine A
سال: 1996
ISSN: 0141-8610,1460-6992
DOI: 10.1080/01418619608240729