Article
Chemistry, Physical
Yunlong Zhang, Ruolin Li, Mengqi Cong, Yi Chen, Liang Cheng, Bin Zhu, Lishuai Xie
Summary: The effect of hypo-stoichiometry on hydrogenation properties of Laves phase dominated multiphase alloys was investigated in this study. The annealing treatment increased the content of Laves phase and Zr3V3O, while decreasing that of V-BCC and alpha-Zr, as well as expanding the lattice for each phase. The alloys showed easy activation and fast hydrogenation kinetics. The hydrogen absorption capacity and formation enthalpy increased while equilibrium pressure decreased with the decrease in hypo-stoichiometry.
Article
Materials Science, Multidisciplinary
George Kim, Qing Gu, Philip Nash, Wei Chen
Summary: The properties of ternary Laves phases depend on the wide solubility ranges and site preferences of alloying elements, influencing performance significantly.
Article
Materials Science, Multidisciplinary
Emile Haurat, Jean-Paul Crocombette, Marc Tupin
Summary: Using Density Functional Theory, the interactions of hydrogen atoms with point defects in monoclinic zirconia were calculated. The substitution of Zr atoms by Nb and Sn, as well as oxygen vacancies, were considered. Various charges for the complexes formed by hydrogen atoms and the defects were examined. The findings showed little interaction between H and Sn atoms, weak binding between H and Nb atoms, and strong binding between hydrogen atoms and oxygen vacancies. The stable form of hydrogen was observed to vary with the Fermi level in zirconia, and the concentrations of different forms of hydrogen were calculated using a thermodynamical model. The study provided insights into the variation of hydrogen diffusion coefficient through the oxide layer in zirconia.
Article
Chemistry, Physical
Katherine L. Milton, Thomas R. Durrant, Teofilo Cobos Freire, Alexander L. Shluger
Summary: Alpha-cristobalite (alpha-C) is a polymorph of silica, mainly used in space exploration and geochemistry research. In this study, density functional theory simulations were used to investigate the properties of perfect structure and oxygen vacancies in alpha-C. The results were compared with alpha-quartz (alpha-Q) and provided valuable insights into the properties of oxygen vacancies in alpha-C.
Article
Chemistry, Physical
Daniel Vidal, Guy Hillel, Itzhak Edry, Malki Pinkas, David Fuks, Louisa Meshi
Summary: This study presents a first step towards controlling the formation of antiphase boundaries (APBs) in B2 structures in the Al-Co-Cr-Fe-Ni system. The study found that the AlFe binary system is the most probable to form APBs, and alloying with chromium and nickel further promotes their formation. Additionally, the study proposes an interesting aspect of promoting the formation of APBs based on the relationship between temperature and disorder.
Article
Chemistry, Physical
Hua Ning, Guang Wei, Lili Zhao, Zhipeng Meng, Zhiwen Wang, Zhiqiang Lan, Haizhen Liu, Jin Guo, Junlong Deng
Summary: Using density functional theory, it was found that Ti-containing clusters can effectively enhance the adsorption energy and dissociation barrier of hydrogen on the Mg17Al12 surface, promoting hydrogenation reactions. Additionally, H2 molecules can spontaneously dissociate into H atoms on certain Ti-containing surfaces.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Physics, Multidisciplinary
Konstantin S. Grishakov, Nikolay N. Degtyarenko
Summary: The study showed that the resistance of solid atomic hydrogen to point defects formation varies at different pressures, with a critical vacancy concentration reached at pressures below 265 GPa. However, pressures exceeding 280 GPa are required to affect the elastic stability of atomic hydrogen at room temperature. Additionally, the investigation revealed regions of instability in the atomic phase structure of atomic hydrogen, leading to a transition to a structure with FDDD symmetry.
Article
Nanoscience & Nanotechnology
Pawet P. Michalowski, Mark Anayee, Tyler S. Mathis, Sylwia Kozdra, Adrianna Wojcik, Kanit Hantanasirisakul, Iwona Jozwik, Anna Piatkowska, Malgorzata Mozdzonek, Agnieszka Malinowska, Ryszard Diduszko, Edyta Wierzbicka, Yury Gogotsi
Summary: The MXene family, a type of two-dimensional materials with various compositions, has great potential for applications in energy storage, electronics, and medicine. Through the use of ultralow-energy secondary-ion mass spectrometry, this study provides valuable insights into the composition, layered structure, and interaction between surface termination layers of MXene materials with atomic resolution.
NATURE NANOTECHNOLOGY
(2022)
Article
Chemistry, Physical
Aditya Kumar, Saurav K. Ojha, Nidhi Vyas, Animesh K. Ojha
Summary: In this study, the hydrogen storage capacity of Li-doped B clusters was investigated using density functional theory. The results showed that the clusters adsorb hydrogen molecules in a molecular form, and the addition of Li atoms enhances the adsorption. The clusters remained stable even after hydrogen adsorption at room temperature, and Li5B14 exhibited the highest hydrogen storage capacity at room temperature.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Nanoscience & Nanotechnology
Zhuocheng Xie, Dimitri Chauraud, Achraf Atila, Erik Bitzek, Sandra Korte-Kerzel, Julien Guenole
Summary: Synchro-Shockley dislocations, as zonal dislocation, play a crucial role in the plasticity of Laves phases at high temperatures. The motion of these dislocations involves localized transition events, and their activation volumes contribute to the temperature and strain rate sensitivity of the Peierls stress. However, the thermally activated behavior of synchro-Shockley dislocation motion is not well understood. This study investigates the transition mechanisms of these dislocations at different shear and normal strain levels, and reveals that the motion of synchro-Shockley dislocations is sensitive to shear, but requires thermal assistance for shear-insensitive events, indicating their inhibition at low temperatures.
SCRIPTA MATERIALIA
(2023)
Article
Chemistry, Physical
K. V. Sai Srinivasan, Aqshat Seth, Dhammapada Mohapatra, Shreyas Ramachandran, Ravindran Sujith
Summary: This study theoretically investigated the effect of iron decoration on three defective phosphorene systems for hydrogen storage. The results showed that the Fe-decorated DV-5|8|5-1 system exhibited higher hydrogen adsorption energy, and the magnetic moment played an important role in hydrogen adsorption.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Ahmed H. Biby, Sarah A. Tolba, Nageh K. Allam
Summary: The study investigates the effect of carbon defects in wide-band gap metal oxides on their performance in photoelectrochemical applications, showing that the defect structures are stable and can serve as efficient photoanodes. The defective structures enhance light absorption and exhibit improved optical properties, making them promising candidates for PEC applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Energy & Fuels
Wenfeng Fu, Kanghai Yu, Hao Song, Kai Zhang, Weijie Yang
Summary: A new descriptor was proposed in this study to accelerate the evaluation of different amine pairings and successfully establish a relationship between hydrogen bond strength and reaction energy barrier, providing theoretical guidance for the design of mixed amines.
Article
Chemistry, Physical
Emile Haurat, Jean -Paul Crocombette, Thomas Schuler, Marc Tupin
Summary: In this study, the diffusion paths of different defects involving hydrogen and oxygen vacancies were calculated using Density Functional Theory, and the hydrogen and oxygen diffusion coefficients were obtained. The results showed that the hydrogen diffusion coefficient varied between 10-10 to 10-20 cm2,s-1 at 600 K, depending on the hydrogen to oxygen vacancy ratio. It was found that interstitial hydrogen atoms were the main diffusing species, despite not being the dominant configuration of hydrogen atoms. Furthermore, the study confirmed the presence of different trapping effects that significantly slowed the hydrogen diffusion, with the main mechanism being the trapping of hydrogen atoms in oxygen vacancies or the formation of interstitial dihydrogen molecules.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Inorganic & Nuclear
Rie T. Fredrickson, Daniel C. Fredrickson
Summary: The structures of complex intermetallic compounds can be explained by assembling simpler parent phases. The article shows that the intergrowth of parent structures is driven not only by geometric coincidences, but also by complementary matching of atomic packing forces. The study introduces the CPinterface function to analyze the impact of atomic features on interfaces between different structures. The research provides a framework for understanding intermetallic intergrowth structures.
INORGANIC CHEMISTRY
(2022)
Article
Metallurgy & Metallurgical Engineering
K. Abib, F. Hadj Larbi, L. Rabahi, B. Alili, D. Bradai
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
(2015)
Article
Chemistry, Physical
L. Rabahi, B. Alili, D. Bradai, T. Grosdidier, A. Kellou
Article
Physics, Multidisciplinary
A. Zahague, L. Brahim, A. Legris, R. Besson, L. Rabahi, B. Djamel
CHINESE JOURNAL OF PHYSICS
(2019)
Article
Materials Science, Multidisciplinary
Ismahane Berrached, Lyacine Rabahi, Malika Gallouze, Abdelhafid Kellou
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2019)
Article
Chemistry, Physical
Hiba Azzeddine, Abdelkader Hanna, Achour Dakhouche, Lyacine Rabahi, Nico Scharnagl, Milan Dopita, Francois Brisset, Anne-Laure Helbert, Thierry Baudin
JOURNAL OF ALLOYS AND COMPOUNDS
(2020)
Article
Chemistry, Physical
A. Boudiaf, L. Rabahi, L. Rouaiguia, L. Adnane, A. Kellou
JOURNAL OF ALLOYS AND COMPOUNDS
(2020)
Article
Materials Science, Multidisciplinary
Samia Tighiouaret, Abdelkader Hanna, Hiba Azzeddine, Lyacine Rabahi, Achour Dakhouche, Francois Brisset, Anne-Laure Helbert, Thierry Baudin, Djamel Bradai
Summary: The microstructure and texture evolution of an AZ31 alloy after hot rolling and subsequent annealing were investigated using electron backscatter diffraction (EBSD). The results showed that twins play an important role in deviating basal poles, and annealing at 350 degrees C led to normal grain growth in all samples, while medium and highly strained samples retained deformation texture.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Physics, Condensed Matter
C. Meftah, N. Iles, L. Rabahi, M. Gallouze, H. Feraoun, M. Drir
Summary: In this study, ab initio calculations are performed to investigate the partial substitution effect of Rare Earth (RE) elements in Ti2AlC. The results show that (Ti3/2RE1/2)AlC alloys have high resistance to compression and shearing, as well as an increased heat capacity in a certain temperature range. The presence of localized states and the magnetic moment are influenced by the filling of f states of the rare earth elements.
COMPUTATIONAL CONDENSED MATTER
(2022)
Article
Materials Science, Multidisciplinary
Amina Boudiaf, Lyacine Rabahi, Leila Rouaiguia, Leila Adnane, Abdelhafid Kellou
Summary: In this study, the magnetic and thermal properties of bcc-Fe0.52MnxCr0.28-xCu0.06Mo0.10C0.012N0.014 (xMn = 5.77, 11.51, and 17.22 wt%) and fcc-Fe0.63MnxCr0.26-xCu0.03Mo0.05C0.006N0.007 (xMn = 8.98, 11.95, and 14.92 wt%) alloys were investigated using pseudo-potential Density Functional Theory (PP-DFT). The results show that the magnetic properties of these alloys depend on the concentration of Mn and the addition of C and N atoms. The presence of C, N atoms does not affect the magnetic coupling between atoms. The quasi-harmonic Debye model successfully predicts the thermal properties of these alloys. The bulk modulus, volume expansion, and Gibbs free energy are significantly influenced by temperature, Mn concentration, and C, N additions in both bcc and fcc alloys, while vibrational entropy is more affected by the bcc-fcc phase transition than by C, N addition and Mn concentration.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2023)
Article
Physics, Multidisciplinary
I Berrached, M. Gallouze, L. Rouaiguia, L. Rabahi, T. Grosdidier, M. Drir, A. Kellou
Article
Materials Science, Multidisciplinary
Abdelkader Hanna, Lyacine Rabahi, Mohamed Amine Soualili, Achour Dakhouche, Djamel Bradai, Hiba Azzeddine
JOURNAL OF METALS MATERIALS AND MINERALS
(2020)
Article
Materials Science, Multidisciplinary
Imene Cherair, Nadia Iles, Lyacine Rabahi, Abdelhafid Kellou
COMPUTATIONAL MATERIALS SCIENCE
(2017)
