Surface effects on stacking fault and twin formation in fcc nanofilms: A first-principles study

Datta, Animesh; Srirangarajan, Aarti; Waghmare, U. V.; Ramamurty, Upadrasta; To, Albert C.

doi:10.1016/j.commatsci.2011.06.026

Cited by 22 publications

(6 citation statements)

References 24 publications

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“…The shear moduli of Al and Cu nanofilms can be determined from their elastic constants 11 , deceases with the thickness of nanofilms, and the USF energies are the smallest for bulk Al and Cu. This trend is in accordance with the results obtained by Datta et al [19]. The core structure parameter is determined by substituting the dislocation solution equation (12) into the dislocation equation via comparing the maximum restoring force (see Figure 6).…”

Section: Dislocations Properties In Nanofilmssupporting

confidence: 89%

Surface Effects on the Properties of Screw Dislocation in Nanofilms

Liu

Meng

et al. 2017

Advances in Materials Science and Engineering

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The image dislocation method is used to construct the governing equation of dislocations in nanofilms. The classical Peierls-Nabarro equation can be recovered when the thickness of nanofilm is taken to be infinite. In order to determine the core width and Peierls stress of dislocations, the unstable stacking fault energies of Al and Cu nanofilms are calculated via the first-principle methods. It is found that surface effect can increase the Peierls stresses of screw dislocations in Al and Cu nanofilms.

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Section: Dislocations Properties In Nanofilmssupporting

confidence: 89%

Surface Effects on the Properties of Screw Dislocation in Nanofilms

Liu

Meng

et al. 2017

Advances in Materials Science and Engineering

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“…1a, b. The formation of SF in FCC was also reported in gold clusters [18,19], aluminum, copper, and other FCC metals [20]. On the other hand, by MM potential, the global stable structures of Au 2-40 clusters include octahedron, decahedron, icosahedron, and hexagonal prism, and for larger sizes, Au clusters prefer forming truncated decahedral motif [14].…”

Section: Introductionmentioning

confidence: 92%

Geometrical structures and energetics of gold clusters from Au13 to Au300

Dong

2014

Struct Chem

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The growth pattern of gold clusters containing up to 300 atoms was studied. The interatomic interaction is modeled by Gupta potential with density-functional-theory-fitted parameters. The stable structures of Au 13-300 clusters are obtained by dynamic lattice searching (DLS) and DLS with constructed cores (DLSc) methods. In the optimized structures of Au 13-88 clusters, most of clusters adopt the decahedral motifs, except for twelve face-centered cubic (FCC) and stacking fault (SF) FCC motifs. With respect to the wide appearance of the three kinds of motifs, corresponding inner cores are constructed in the DLSc method to optimize Au 90-300 clusters with several tens number of atoms. Results show that the major motifs are FCC and SF FCC, except for decahedra at Au 110 , Au 160 , Au 180 , Au 190 , and Au 230 . Furthermore, the ratio of SF FCC structures is obviously increasing, it can, thus, be deduced that SF FCC motif is more stable in large size gold clusters.

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“…To explore the glide scheme of the dislocation on {111} planes in MnS, DFT calculations of the generalized planar fault energy (GPFE) curves 32 33 34 have been performed. The GPFE curves are dotted by using the total energies of the supercells for a chain of intermediate configurations along the deformation paths, which determine the energy barriers that twin dislocations must overcome to nucleate a stacking fault and a twin.…”

Section: Discussionmentioning

confidence: 99%

“…In curves, the minimums γ isf and γ t are the intrinsic fault energy and twin energy. Then, the competition between deformation through the motion of a full dislocation and twinning depends on the ratio γ us /γ ut 34 . The larger the value of γ us /γ ut , the higher twinning formability will have for a crystal.…”

Section: Discussionmentioning

confidence: 99%

Atomic-scale configurations of synchroshear-induced deformation twins in the ionic MnS crystal

Zhou

Xue

Chen

et al. 2014

Sci Rep

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Deformation twinning was thought as impossible in ionic compounds with rock-salt structure due to the charge effect on {111} planes. Here we report the presence and formation mechanism of deformation {111} twins in the rock-salt manganese sulphide (MnS) inclusions embedded in a hot-rolled stainless steel. Based on the atomic-scale mapping under aberration-corrected scanning transmission electron microscopy, a dislocation-based mechanism involved two synchronized shear on adjacent atomic layers is proposed to describe the dislocation glide and consequently twinning formation. First-principles calculations of the energy barriers for twinning formation in MnS and comparing with that of PbS and MgO indicate the distinct dislocation glide scheme and deformation behaviors for the rock-salt compounds with different ionicities. This study may improve our understanding of the deformation mechanisms of rock-salt crystals and other ionic compounds.

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Surface effects on stacking fault and twin formation in fcc nanofilms: A first-principles study

Cited by 22 publications

References 24 publications

Surface Effects on the Properties of Screw Dislocation in Nanofilms

Surface Effects on the Properties of Screw Dislocation in Nanofilms

Geometrical structures and energetics of gold clusters from Au13 to Au300

Atomic-scale configurations of synchroshear-induced deformation twins in the ionic MnS crystal

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