| People | Locations | Statistics |
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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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Nguyen-Manh, Duc
United Kingdom Atomic Energy Authority
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2024Microstructural evolution and transmutation in tungsten under ion and neutron irradiationcitations
- 2023A quinary WTaCrVHf nanocrystalline refractory high-entropy alloy withholding extreme irradiation environmentscitations
- 2022Mechanical characterisation of V-4Cr-4Ti alloy:Tensile tests under high energy synchrotron diffractioncitations
- 2022Mechanical characterisation of V-4Cr-4Ti alloycitations
- 2021Advanced self-passivating alloys for an application under extreme conditionscitations
- 2021Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloyscitations
- 2020Relaxation volumes of microscopic and mesoscopic irradiation-induced defects in tungstencitations
- 2019Relaxation volumes of microscopic and mesoscopic irradiation-induced defects in tungstencitations
- 2019Configurational Entropy in Multicomponent Alloys: Matrix Formulation from Ab Initio Based Hamiltonian and Application to the FCC Cr-Fe-Mn-Ni Systemcitations
- 2017An empirical potential for simulating vacancy clusters in tungstencitations
- 2005Electronic structure of complex Hume-Rothery phases and quasicrystals in transition metal aluminidescitations
Places of action
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article
Configurational Entropy in Multicomponent Alloys: Matrix Formulation from Ab Initio Based Hamiltonian and Application to the FCC Cr-Fe-Mn-Ni System
Abstract
Configuration entropy is believed to stabilize disordered solid solution phases in multicomponent systems at elevated temperatures over intermetallic compounds by lowering the Gibbs free energy. Traditionally, the increment of configuration entropy with temperature was computed by time-consuming thermodynamic integration methods. In this work, a new formalism based on a hybrid combination of the Cluster Expansion (CE) Hamiltonian and Monte Carlo simulations is developed to predict the configuration entropy as a function of temperature from multi-body cluster probability in a multi-component system with arbitrary average composition. The multi-body probabilities are worked out by explicit inversion and direct product of a matrix formulation within orthonomal sets of point functions in the clusters obtained from symmetry independent correlation functions. The matrix quantities are determined from semi canonical Monte Carlo simulations with Effective Cluster Interactions (ECIs) derived from Density Functional Theory (DFT) calculations. The formalism is applied to analyze the 4-body cluster probabilities for the quaternary system Cr-Fe-Mn-Ni as a function of temperature and alloy concentration. It is shown that, for two specific compositions (Cr25Fe25Mn25Ni25 and Cr18Fe27Mn27Ni28), the high value of probabilities for Cr-Fe-Fe-Fe and Mn-Mn-Ni-Ni are strongly correlated with the presence of the ordered phases L12-CrFe3 and L10-MnNi, respectively. These results are in an excellent agreement with predictions of these ground state structures by ab initio calculations. The general formalism is used to investigate the configuration entropy as a function of temperature and for 285 different alloy compositions. It is found that our matrix formulation of cluster probabilities provides an efficient tool to compute configuration entropy in multi-component alloys in a comparison with the result obtained by the thermodynamic integration method. At high temperatures, it is shown that many-body cluster correlations still play an important role in understanding the configuration entropy before reaching the solid solution limit of high-entroy alloys (HEAs).