Generalized-stacking-fault energy and twin-boundary energy of hexagonal close-packed Au: A first-principles calculation
نویسندگان
چکیده
منابع مشابه
Generalized-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...
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The interfacial energies of twin boundaries and stacking faults in metal magnesium have been calculated using first-principles supercell approach. Four types of twin boundaries and two types of stacking faults are investigated, namely, those due to the (1011) mirror reflection, the (1011) mirror glide, the (1012) mirror reflection, the (1012) mirror glide, the I1 stacking fault, and I2 stacking...
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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...
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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...
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ژورنال
عنوان ژورنال: Scientific Reports
سال: 2015
ISSN: 2045-2322
DOI: 10.1038/srep10213