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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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Zelený, Martin
Brno University of Technology
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2024Constant plane shift model: Structure analysis of martensitic phases in Ni50Mn27Ga22Fe1 beyond non-modulated building blockscitations
- 2022Impact of interstitial elements on the stacking fault energy of an equiatomic CoCrNi medium entropy alloy: theory and experimentscitations
- 2022Impact of interstitial elements on the stacking fault energy of an equiatomic CoCrNi medium entropy alloy: theory and experimentscitations
- 2022Localization versus delocalization of d-states within the Ni 2 MnGa Heusler alloycitations
- 2021Ab initio study of Ni2MnGa under shear deformation ; Ab initio studium slitiny Ni2MnGa vystavené smykové deformacicitations
- 2021Effect of electron localization in theoretical design of Ni-Mn-Ga based magnetic shape memory alloyscitations
- 2021Ab initio study of properties of Co- and Cu- doped Ni-Mn-Ga alloys ; Ab initio studium vlastností slitiny Ni-Mn-Ga dopované Co a Cucitations
- 2020Low temperature a/b nanotwins in Ni50Mn25+xGa25x Heusler alloyscitations
- 2020Magnetic and Magneto-Optical Properties of Fe75-xMn25Gax Heusler-like Compoundscitations
- 2020Transformation Paths from Cubic to Low-Symmetry Structures in Heusler Ni2MnGa Compoundcitations
- 2020First-principles study of Zn-doping effects on phase stability and magnetic anisotropy of Ni-Mn-Ga alloyscitations
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article
Effect of electron localization in theoretical design of Ni-Mn-Ga based magnetic shape memory alloys
Abstract
The precise determination of the stability of different martensitic phases is an essential task in the successful design of (magnetic) shape memory alloys. We evaluate the effect of electron delocalization correction on the predictive power of density functional theory for Ni-Mn-Ga, the prototype magnetic shape memory compound. Using the corrected Hubbard-model-based generalized gradient approximation (GGA+U), we varied the Coulomb repulsion parameter U from 0 eV to 3 eV to reveal the evolution of predicted material parameters. The increasing localization on Mn sites results in the increasing stabilization of 10M modulated structure in stoichiometric Ni2MnGa in agreement with experiment whereas uncorrected GGA and meta-GGA functional provide the lowest energy for 4O modulated structure and nonmodulated structure, respectively. GGA+U calculations indicate that 10M structure is more stable than other martensitic structures for U > 1.2 eV. The key features of density of states (DOS) responsible for the stabilization or destabilization of particular martensitic phases calculated with GGA+U are found also in DOS calculated with advanced quasi-particle self-consistent GW (QSGW) method. It supports the physical background of Hubbard correction. Moreover, the calculations with U = 1.8 eV provide the best agreement with experimental data for lattice parameters of stoichiometric and off-stoichiometric alloys. (C) 2021 The Authors. Published by Elsevier Ltd.