Temperature dependence of stacking-fault and anti-phase boundary energies in Al Sc from<i>ab initio</i>calculations

Rahaman, Moshiour; Razumovskiy, Vsevolod I.; Johansson, Börje; Ruban, Andrei V.

doi:10.1080/14786435.2013.810817

Cited by 5 publications

(2 citation statements)

References 59 publications

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“…Hence, the AIM model provides a robust tool to qualitatively estimate the variation in SISF energies upon alloying and variation due to magnetic fluctuation [17][18][19][20][21][22][23][24]. A further advantage of the AIM model is the feasibility and straightforwardness of considering the temperature effects, due to applicability of including bulk lattice, magnetic and electronic excitations [23][24][25]. However, there exist some disadvantages from using this model.…”

Section: Sisf Energy Investigation Methodologymentioning

confidence: 99%

First-principles modeling of superlattice intrinsic stacking fault energies in Ni3Al based alloys

2018

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Where a licence is displayed above, please note the terms and conditions of the licence govern your use of this document.When citing, please reference the published version. Take down policyWhile the University of Birmingham exercises care and attention in making items available there are rare occasions when an item has been uploaded in error or has been deemed to be commercially or otherwise sensitive.

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Section: Sisf Energy Investigation Methodologymentioning

confidence: 99%

First-principles modeling of superlattice intrinsic stacking fault energies in Ni3Al based alloys

2018

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“…In the first, stacking fault energies in alloys have been computed within the axial next-nearest-neighbor Ising (ANNNI) lattice-model formalism [13][14][15][16][17][18][19][20][21][22][23][24][25][26] . In this approach, the energies of fcc, hcp and double-hcp structures are computed to derive pairwise interactions that parametrize the change in energy associated with different stacking sequences of close-packed planes.…”

Section: Introductionmentioning

confidence: 99%

Calculations of planar defect energies in substitutional alloys using the special-quasirandom-structure approach

Jong

Olmsted

et al. 2016

Phys. Rev. B

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A method is described for calculating the energetics of planar defects in alloys based on the special-quasirandom-structure (SQS) approach. We examine the accuracy of the approach employing atomistic calculations based on a classical embedded-atom-method (EAM) interatomic potential for hexagonal close packed (hcp) alloys, for which benchmark results can be obtained by direct configurational averaging. The results of these calculations demonstrate that the SQS-based approach can be employed to derive the concentration dependence of the energies of twin boundaries, unstable stacking faults and surfaces to within an accuracy of approximately 10 %. The SQS considered in this study contain up to 72 atoms and hence are small enough to be considered in first-principles density-functional-theory (DFT) based calculations. The application of the SQS-based approach in direct DFT-based calculations is demonstrated in a study of the concentration dependence of interfacial energies for {1121} twins in hcp Ti-Al alloys.

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Novel twinned Al3Sc dendrites in as-casted Al–Sc alloy

Wang¹,

Wang²,

Jia³

et al. 2023

Rare Met.

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Temperature dependence of stacking-fault and anti-phase boundary energies in Al Sc fromab initiocalculations

Cited by 5 publications

References 59 publications

First-principles modeling of superlattice intrinsic stacking fault energies in Ni3Al based alloys

First-principles modeling of superlattice intrinsic stacking fault energies in Ni3Al based alloys

Calculations of planar defect energies in substitutional alloys using the special-quasirandom-structure approach

Novel twinned Al3Sc dendrites in as-casted Al–Sc alloy

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