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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Allen, Joshua
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Topics
Publications (4/4 displayed)
- 2024First-principles calculations of intrinsic stacking fault energies and elastic properties in binary nickel alloyscitations
- 2018First-principles modeling of superlattice intrinsic stacking fault energies in Ni3Al based alloys
- 2018Photoresponse of inorganic-organic thin film composites based on chalcogenide glasses ; Foto-odezva anorganicko-organických tenkovrstevnatých kompozitů na bázi chalkogenidových skel
- 2017First-principles calculations of thermodynamic properties and planar fault energies in Co3X and Ni3X L12 compoundscitations
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article
First-principles calculations of thermodynamic properties and planar fault energies in Co3X and Ni3X L12 compounds
Abstract
We do Density Functional Theory based total-energy calculations of the L12 phase in Co3X and Ni3X compounds, X being a transition metal element. The lattice parameters, magnetic moments, formation enthalpies, are determined and compared with the available experimental data. The (111) superlattice intrinsic stacking fault energy (SISF), a crucial factor affecting materials strength and their mechanical behavior is calculated using the axial interaction model. We have applied the quasiharmonic Debye model in conjunction with first-principles in order to establish the temperature dependence of the lattice parameters and the (111) SISF energies. We investigate our prediction of a low formation enthalpy in the system Ni-25 at.%Zn by doing auxiliary simulations for the fcc random alloy at the composition 25 at.%Zn. Our simulations indicate that the elements: Ti, Zr, Hf, Nb and Ta can help stabilizing the promising and extremely important Co3Al0.5W0.5 alloy.