Hydrogen absorption in intermetallic compounds from first principles
Fuente:
arXiv
Saved in:
| Main Authors: | Nadeau, Olivier, Béjaud, Romuald, Baguet, Lucas, Geneste, Grégory, Bottin, François, Antonius, Gabriel |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Machine learning assisted canonical sampling (MLACS)
by: Castellano, Aloïs, et al.
Published: (2024)
by: Castellano, Aloïs, et al.
Published: (2024)
Determination of crystal structure and physical properties of Ru2Al5 intermetallic from first-principles calculations
by: Luo, Jing, et al.
Published: (2024)
by: Luo, Jing, et al.
Published: (2024)
High pressure synthesis and structural study of AuGa2 intermetallic compound
by: Ahmad, Azkar Saeed, et al.
Published: (2025)
by: Ahmad, Azkar Saeed, et al.
Published: (2025)
GPU acceleration of plane-wave density functional theory calculations in Abinit
by: Lygatsika, Ioanna-Maria, et al.
Published: (2026)
by: Lygatsika, Ioanna-Maria, et al.
Published: (2026)
Interplay of structure, magnetism, and magneto-thermal effects in Gadolinium-based intermetallic compound
by: Kumar, Ravinder, et al.
Published: (2024)
by: Kumar, Ravinder, et al.
Published: (2024)
Stochastic 3D microstructure modeling of twinned polycrystals for investigating the mechanical behavior of $γ$-TiAl intermetallics
by: Rieder, Philipp, et al.
Published: (2024)
by: Rieder, Philipp, et al.
Published: (2024)
Hydrogen reactions with dopants and impurities in solar silicon from first principles
by: Coutinho, José, et al.
Published: (2024)
by: Coutinho, José, et al.
Published: (2024)
Optical absorption and photoluminescence of single layer boron nitride from a first principles cumulant approach
by: Marini, Giovanni, et al.
Published: (2024)
by: Marini, Giovanni, et al.
Published: (2024)
A matter of performance & criticality: a review of rare-earth-based magnetocaloric intermetallic compounds for hydrogen liquefaction
by: Liu, Wei, et al.
Published: (2024)
by: Liu, Wei, et al.
Published: (2024)
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
by: Verstraete, Matthieu J., et al.
Published: (2025)
by: Verstraete, Matthieu J., et al.
Published: (2025)
Account of the self-interaction energy correction in the first principles calculation of the fundamental absorption edge spectrum of LiCl
by: Bunin, M. A., et al.
Published: (2025)
by: Bunin, M. A., et al.
Published: (2025)
Study of the structural and electronic properties of semimetallic InBi: first-principles calculation of compound with peculiarities of the electronic structure
by: Pozhyvatenko, V. V.
Published: (2024)
by: Pozhyvatenko, V. V.
Published: (2024)
A continuum, computational study of morphogenesis in lithium intermetallic interfaces
by: Shojaei, Mostafa Faghih, et al.
Published: (2024)
by: Shojaei, Mostafa Faghih, et al.
Published: (2024)
Microscale deformation of intermetallic-Mg interface under shear loading
by: Kanjilal, Anwesha, et al.
Published: (2024)
by: Kanjilal, Anwesha, et al.
Published: (2024)
Hydrogen liquid-liquid transition from first principles and machine learning
by: Tenti, Giacomo, et al.
Published: (2025)
by: Tenti, Giacomo, et al.
Published: (2025)
Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
by: Li, Zhenglu, et al.
Published: (2023)
by: Li, Zhenglu, et al.
Published: (2023)
Magnon-phonon interactions from first principles
by: Le, Khoa B., et al.
Published: (2025)
by: Le, Khoa B., et al.
Published: (2025)
Electronic structure of molybdenene from first principles
by: Shekaari, Ashkan, et al.
Published: (2024)
by: Shekaari, Ashkan, et al.
Published: (2024)
Effect of alloying additions on the lattice ordering of Ti$_2$AlNb intermetallic
by: Chirumamilla, Adilakshmi, et al.
Published: (2025)
by: Chirumamilla, Adilakshmi, et al.
Published: (2025)
Accurate and efficient protocols for high-throughput first-principles materials simulations
by: Nascimento, Gabriel de Miranda, et al.
Published: (2025)
by: Nascimento, Gabriel de Miranda, et al.
Published: (2025)
Electron mobility in AlN from first principles
by: Wang, Amanda, et al.
Published: (2025)
by: Wang, Amanda, et al.
Published: (2025)
Synthesis of Y$_3$Fe$_4$H$_{20}$ as a new prototype structure for ternary superhydrides recoverable at ambient pressure
by: Caussé, M., et al.
Published: (2025)
by: Caussé, M., et al.
Published: (2025)
Accelerated intermetallic phase amorphization in a Mg-based high-entropy alloy powder
by: Sharma, Prince, et al.
Published: (2024)
by: Sharma, Prince, et al.
Published: (2024)
Precise quantum-geometric electronic properties from first principles
by: Martins, José Luís, et al.
Published: (2025)
by: Martins, José Luís, et al.
Published: (2025)
Electron mobility of SnO2 from first principles
by: Wang, Amanda, et al.
Published: (2024)
by: Wang, Amanda, et al.
Published: (2024)
Electrical magnetochiral anisotropy in trigonal tellurium from first principles
by: Liu, Xiaoxiong, et al.
Published: (2023)
by: Liu, Xiaoxiong, et al.
Published: (2023)
First-principles high-throughput screening of ruthenium compounds for advanced interconnects
by: Maeng, Gyungho, et al.
Published: (2026)
by: Maeng, Gyungho, et al.
Published: (2026)
Variational first-principles approach to self-trapped polarons
by: Vasilchenko, Vasilii, et al.
Published: (2025)
by: Vasilchenko, Vasilii, et al.
Published: (2025)
Approximations in first-principles volumetric thermal expansion determination
by: Rostami, Samare, et al.
Published: (2024)
by: Rostami, Samare, et al.
Published: (2024)
High-throughput computation and machine learning modeling of magnetic moments and Mössbauer parameters for Fe-based intermetallics
by: Zhao, Bo, et al.
Published: (2025)
by: Zhao, Bo, et al.
Published: (2025)
Data-efficient machine-learning of complex Fe-Mo intermetallics using domain knowledge of chemistry and crystallography
by: Forti, Mariano, et al.
Published: (2025)
by: Forti, Mariano, et al.
Published: (2025)
Chiral magnon splitting in altermagnetic CrSb from first principles
by: Zhang, Yi-Fan, et al.
Published: (2025)
by: Zhang, Yi-Fan, et al.
Published: (2025)
Non-adiabaticity from first principles: the exact-factorization approach for solids
by: Cohen, Galit, et al.
Published: (2025)
by: Cohen, Galit, et al.
Published: (2025)
Efficient method for calculating magnon-phonon coupling from first principles
by: Fang, Wuzhang, et al.
Published: (2025)
by: Fang, Wuzhang, et al.
Published: (2025)
Phonon-assisted photoluminescence of bilayer MoS$_2$ from first principles
by: Kafle, Gyanu P., et al.
Published: (2025)
by: Kafle, Gyanu P., et al.
Published: (2025)
Origin of the yield stress anomaly in L12 intermetallics unveiled with physically-informed machine-learning potentials
by: Xu, Xiang, et al.
Published: (2024)
by: Xu, Xiang, et al.
Published: (2024)
Atomistic simulations of thermodynamic properties of liquid gallium from first principles
by: Wu, Hongyu, et al.
Published: (2023)
by: Wu, Hongyu, et al.
Published: (2023)
Indicators for phonon hydrodynamics from first principles predictions of thermal conductivity
by: Malviya, Nikhil, et al.
Published: (2026)
by: Malviya, Nikhil, et al.
Published: (2026)
Excitonic effects on infrared vibrational and Raman spectroscopy from first principles
by: Chan, Yang-Hao, et al.
Published: (2024)
by: Chan, Yang-Hao, et al.
Published: (2024)
Lattice dynamics of quasi-2D perovskites from first-principles
by: Chen, Emily Y., et al.
Published: (2024)
by: Chen, Emily Y., et al.
Published: (2024)
Similar Items
-
Machine learning assisted canonical sampling (MLACS)
by: Castellano, Aloïs, et al.
Published: (2024) -
Determination of crystal structure and physical properties of Ru2Al5 intermetallic from first-principles calculations
by: Luo, Jing, et al.
Published: (2024) -
High pressure synthesis and structural study of AuGa2 intermetallic compound
by: Ahmad, Azkar Saeed, et al.
Published: (2025) -
GPU acceleration of plane-wave density functional theory calculations in Abinit
by: Lygatsika, Ioanna-Maria, et al.
Published: (2026) -
Interplay of structure, magnetism, and magneto-thermal effects in Gadolinium-based intermetallic compound
by: Kumar, Ravinder, et al.
Published: (2024)