GAP-DFT: A graph-based alchemical perturbation density functional theory for catalytic high-entropy alloys
Fuente:
arXiv
Guardado en:
| Autores principales: | Hendy, Mohamed, Orhan, Okan K., Shin, Homin, Malek, Ali, Ponga, Mauricio |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Residual Stress Development in Lattice Mismatched Epitaxial Thin Films via Atomic and Molecular Layer Depositions
por: Galib, Musanna, et al.
Publicado: (2024)
por: Galib, Musanna, et al.
Publicado: (2024)
Surface segregation in high-entropy alloys from alchemical machine learning
por: Mazitov, Arslan, et al.
Publicado: (2023)
por: Mazitov, Arslan, et al.
Publicado: (2023)
Thermodynamic surface reconstruction governs catalytic behavior in high-entropy alloys
por: Kim, Taegyeong, et al.
Publicado: (2026)
por: Kim, Taegyeong, et al.
Publicado: (2026)
Photo-induced spall failure of (111) twist grain boundaries in Ni bicrystals
por: Isiet, Mewael, et al.
Publicado: (2025)
por: Isiet, Mewael, et al.
Publicado: (2025)
AtomProNet: Data flow to and from machine learning interatomic potentials in materials science
por: Galib, Musanna, et al.
Publicado: (2025)
por: Galib, Musanna, et al.
Publicado: (2025)
Machine learning to explore high-entropy alloys with desired enthalpy for room-temperature hydrogen storage: Prediction of density functional theory and experimental data
por: Dangwal, Shivam, et al.
Publicado: (2024)
por: Dangwal, Shivam, et al.
Publicado: (2024)
Structure, short-range order, and phase stability of the Al$_x$CrFeCoNi high-entropy alloy: Insights from a perturbative, DFT-based analysis
por: Woodgate, Christopher D., et al.
Publicado: (2024)
por: Woodgate, Christopher D., et al.
Publicado: (2024)
An overview of high‐throughput synthesis for advanced high‐entropy alloys
por: Tong Xie, et al.
Publicado: (2025)
por: Tong Xie, et al.
Publicado: (2025)
Composition based machine learning to predict phases & strength of refractory high entropy alloys
por: Iyengar, M. Sreenidhi, et al.
Publicado: (2025)
por: Iyengar, M. Sreenidhi, et al.
Publicado: (2025)
Low-temperature behavior of density-functional theory for metals based on density-functional perturbation theory and Sommerfeld expansion
por: Gonze, Xavier, et al.
Publicado: (2025)
por: Gonze, Xavier, et al.
Publicado: (2025)
Spall failure of alumina at high-strain rates using femtosecond laser experiments and high-fidelity molecular dynamics simulations
por: Isiet, Mewael, et al.
Publicado: (2025)
por: Isiet, Mewael, et al.
Publicado: (2025)
Pressure-stabilized dual-BCC polymorphism in a rhenium-based high-entropy alloy
por: Sereika, Raimundas, et al.
Publicado: (2026)
por: Sereika, Raimundas, et al.
Publicado: (2026)
Deep-learning density functional perturbation theory
por: Li, He, et al.
Publicado: (2024)
por: Li, He, et al.
Publicado: (2024)
Dendrite Suppression in Zn Batteries Through Hetero-Epitaxial Residual Stresses Shield
por: Galib, Musanna, et al.
Publicado: (2025)
por: Galib, Musanna, et al.
Publicado: (2025)
Threshold displacement energies in refractory high-entropy alloys
por: Byggmästar, Jesper, et al.
Publicado: (2024)
por: Byggmästar, Jesper, et al.
Publicado: (2024)
Cocktail effect on superconductivity in hexagonal high-entropy alloys
por: Liu, Bin, et al.
Publicado: (2024)
por: Liu, Bin, et al.
Publicado: (2024)
Unraveling the role of disorder in the electronic structure of high entropy alloys
por: Bhatt, Neeraj, et al.
Publicado: (2025)
por: Bhatt, Neeraj, et al.
Publicado: (2025)
Accelerated intermetallic phase amorphization in a Mg-based high-entropy alloy powder
por: Sharma, Prince, et al.
Publicado: (2024)
por: Sharma, Prince, et al.
Publicado: (2024)
A density functional theory study of amino acids on Mg and Mg-based alloys
por: Bolin, John, et al.
Publicado: (2026)
por: Bolin, John, et al.
Publicado: (2026)
Fractal structure, depinning, and hysteresis of dislocations in high-entropy alloys
por: Le, Hoa Thi, et al.
Publicado: (2024)
por: Le, Hoa Thi, et al.
Publicado: (2024)
The hidden sustainability bottleneck in high-entropy alloy design
por: Nominé, Alexandre, et al.
Publicado: (2025)
por: Nominé, Alexandre, et al.
Publicado: (2025)
Investigating into mechanisms of high temperature strength of refractory high-entropy alloys
por: Seetharaman, Sai Anandhi, et al.
Publicado: (2025)
por: Seetharaman, Sai Anandhi, et al.
Publicado: (2025)
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
por: Binci, Luca, et al.
Publicado: (2024)
por: Binci, Luca, et al.
Publicado: (2024)
Electronic Phase Transformations and Energy Gap Variations in Uniaxial and Biaxial Strained Monolayer VS$_2$ TMDs: A Comprehensive DFT and Beyond-DFT Study
por: Orhan, Oguzhan, et al.
Publicado: (2023)
por: Orhan, Oguzhan, et al.
Publicado: (2023)
Machine learning accelerated discovery of corrosion-resistant high-entropy alloys
por: Zeng, Cheng, et al.
Publicado: (2023)
por: Zeng, Cheng, et al.
Publicado: (2023)
Spontaneous formation of Frenkel defects in high-entropy-alloys-type compound
por: Ishikawa, Rikuya, et al.
Publicado: (2024)
por: Ishikawa, Rikuya, et al.
Publicado: (2024)
Resistance of refractory high-entropy alloys to ultrafast laser irradiation
por: Medvedev, Nikita
Publicado: (2025)
por: Medvedev, Nikita
Publicado: (2025)
Engineering liquid-liquid interfaces for high-entropy alloy synthesis
por: Zhang, Qiubo, et al.
Publicado: (2024)
por: Zhang, Qiubo, et al.
Publicado: (2024)
Spin Hall effect in the high-resistivity high-entropy alloy AlCrMoW
por: Yadav, Jyoti, et al.
Publicado: (2025)
por: Yadav, Jyoti, et al.
Publicado: (2025)
Femtosecond two-pulse laser approach for spall failure in thin foils
por: Isiet, Mewael, et al.
Publicado: (2024)
por: Isiet, Mewael, et al.
Publicado: (2024)
Sparse mixed linear modeling with anchor-based guidance for high-entropy alloy discovery
por: Murakami, Ryo, et al.
Publicado: (2025)
por: Murakami, Ryo, et al.
Publicado: (2025)
Capturing short-range order in high-entropy alloys with machine learning potentials
por: Cao, Yifan, et al.
Publicado: (2024)
por: Cao, Yifan, et al.
Publicado: (2024)
Influence of interphase boundary coherency in high-entropy alloys on their hydrogen storage performance
por: Dangwal, Shivam, et al.
Publicado: (2025)
por: Dangwal, Shivam, et al.
Publicado: (2025)
Order-disorder duality of high entropy alloys extends non-linear optics
por: Milichko, Valentin A., et al.
Publicado: (2025)
por: Milichko, Valentin A., et al.
Publicado: (2025)
The integral role of high‐entropy alloys in advancing solid‐state hydrogen storage
por: Zhao Ding, et al.
Publicado: (2024)
por: Zhao Ding, et al.
Publicado: (2024)
Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys
por: Zhang, Jingfeng, et al.
Publicado: (2025)
por: Zhang, Jingfeng, et al.
Publicado: (2025)
Catalytic activity of Al-Cu-Fe-Ni-Cr high entropy alloy
por: Yadav, Yogesh Kumar, et al.
Publicado: (2025)
por: Yadav, Yogesh Kumar, et al.
Publicado: (2025)
Sulfidation behavior of an AlCoCrNiSi high‐entropy alloy
por: Grzegorz Smola, et al.
Publicado: (2024)
por: Grzegorz Smola, et al.
Publicado: (2024)
Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
por: Ohad, Guy, et al.
Publicado: (2023)
por: Ohad, Guy, et al.
Publicado: (2023)
Lattice distortion tuning resistivity invar effect in high entropy alloys
por: Chen, Hao, et al.
Publicado: (2025)
por: Chen, Hao, et al.
Publicado: (2025)
Ejemplares similares
-
Residual Stress Development in Lattice Mismatched Epitaxial Thin Films via Atomic and Molecular Layer Depositions
por: Galib, Musanna, et al.
Publicado: (2024) -
Surface segregation in high-entropy alloys from alchemical machine learning
por: Mazitov, Arslan, et al.
Publicado: (2023) -
Thermodynamic surface reconstruction governs catalytic behavior in high-entropy alloys
por: Kim, Taegyeong, et al.
Publicado: (2026) -
Photo-induced spall failure of (111) twist grain boundaries in Ni bicrystals
por: Isiet, Mewael, et al.
Publicado: (2025) -
AtomProNet: Data flow to and from machine learning interatomic potentials in materials science
por: Galib, Musanna, et al.
Publicado: (2025)