Article
Chemistry, Physical
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: Research shows that lithium decorated 2D carbon allotrope PAI-graphene exhibits ultrahigh reversible hydrogen uptake, exceeding the DOE demand. Lithium atoms interact with PAI-graphene by donating electrons and form stable adsorption states with hydrogen molecules.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Materials Science, Multidisciplinary
Samah Al-Qaisi, Malak Azmat Ali, Tahani A. Alrebdi, Tuan V. Vu, Manal Morsi, Bakhtiar Ul Haq, R. Ahmed, Q. Mahmood, Sohail Afzal Tahir
Summary: The physical properties of the Ba2NaIO6 double perovskite were investigated using computational methods, revealing it to be a direct bandgap semiconductor suitable for optoelectronic devices and thermoelectric applications at the Brillouin zone center.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Pablo G. Gonzales-Ormeno, Miguel A. Mendoza, Claudio G. Schon
Summary: The properties of GaAs（1-x）Mx compounds were discussed using computational methods. It was found that increasing the metallic concentration leads to enhanced optical properties, but also increases the presence of metallic characteristics. GaFe compound behaves as an indirect degenerate semiconductor. The addition of Fe and Cu decreases the stability of the compound.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Engineering, Electrical & Electronic
Samah Al-Qaisi, Muhammad Mushtaq, Sultan Alomairy, Tuan V. Vu, Habib Rached, Bakhtiar Ul Haq, Q. Mahmood, M. S. Al-Buriahi
Summary: Investigations into stable lead-free double perovskites have revealed that Na2CuMCl6 (M = Bi, Sb) possess excellent optoelectronic performance and stability, indicating high potential for optoelectronic applications. The materials exhibit a small bandgap semiconductor behavior with a figure of merit (ZT) near unity, suggesting effectiveness in thermoelectric technology.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Materials Science, Multidisciplinary
A. A. Belkacem, H. Rached, M. Caid, Y. Rached, D. Rached, Nada T. Mahmoud, N. Benkhettou
Summary: The primary goal of this work is to provide a DFT investigation report on the stability and mechanical, electronic, and thermal properties of the new MAX-phase compounds M3GaC2 (M: Ti or Zr). The investigated compounds were found to be stable and synthetically feasible based on energy, mechanical, and dynamic stability testing. The mechanical properties revealed that the compounds were anisotropic hard materials dominated by covalent bonds. The evaluated electronic structures and lattice thermal conductivities indicated metallic behavior. These compounds, with their high melting temperature and low thermal conductivity, were identified as promising materials for thermal barrier coating and hostile environments.
RESULTS IN PHYSICS
(2022)
Article
Engineering, Electrical & Electronic
Ouafaa Sadouki, Friha Khelfaoui, Fabien Fontaine-Vive, Keltouma Boudia, Hayat Hocine, Enis Sert, Ahmed Redha Benrekia, Mama Hamlat, Amel Slamani, Fadila Belkharroubi, Kadda Amara
Summary: This study investigates the properties of chalcogenide compound CuMg2InS4 using density functional theory simulation. It finds that CuMg2InS4 is a direct band gap semiconductor and analyzes its structural, mechanical, electronic, optical, and thermoelectric properties. The study shows that CuMg2InS4 is a thermoelectric material with low thermal conductivity and high power factor, and exhibits dynamical stability and piezoelectric behavior. These findings have significant practical applications in various fields.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Physics, Condensed Matter
Boucharef Mohamed, Abbes Boucheta, Chaker Yassine, Lakhdar Djoudi, Mostefa Merabet, Salaheddine Benalia, Rafik Belghit
Summary: This article demonstrates the impact of stacking periodicity on the structural, electrical, and magnetic properties of the (MnAs)n/(AlAs)n Superlattice. The results reveal that the lattice constant and total magnetic moment of the superlattices increase linearly with the number of layers. Different behaviors in terms of metallic and semi-metallic properties are observed for different compositions, and the magnetic moment of the superlattices originates from the d states of the Mn atom. This research suggests that controlling the number of MnAs layers can be used to engineer the magnetic properties of the MnAs/AlAs superlattice for spintronic device applications.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Ziji Shao, Defang Duan, Liyuan Wang, Hao Song, Hongyu Yu, Yansun Yao, Tian Cui
Summary: Hydrogen-rich compound Rhodium Trihydride (RhH3) is predicted to have a high volumetric hydrogen density of 212.5 g/L and a moderate dehydrogenation temperature of 65 degrees C, making it one of the best hydrogen storage materials. Experimental synthesis of RhH3 at high pressure is encouraged based on the calculations.
Article
Electrochemistry
Madiha Makhdoom, Sikander Azamz, Abdul Waheed, Ambreen Kalsoom, Azhar Iqbal, Bakhtiar Ul Haq, S. S. Ahmad, Imran Zada, Sarzamin Khan
Summary: The research investigates the optoelectronic properties of Li3AlH6 using computational methods, revealing it as an electron semiconductor with an indirect band gap. This finding holds significance for the future development of hydrogen storage technologies.
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
(2021)
Article
Crystallography
Debidatta Behera, Mumtaz Manzoor, Ramesh Sharma, Mostafa M. M. Salah, Ivan Stich, Sanat Kumar Mukherjee
Summary: In this work, the properties of cubic phase SnTiO3 were investigated using first-principles calculations. Various potentials were employed to compute structural, elastic, electronic, thermodynamic, optical, and thermoelectric properties. The band structure calculated using the HSE approach revealed an indirect bandgap of 1.88 eV. The optical properties were evaluated through absorption, dispersion, and loss function. The thermoelectric properties were explored using the BoltzTrap code with temperature and chemical potential, and the thermodynamic quantities were calculated under high pressure and temperature conditions.
Article
Chemistry, Physical
Yafei Zhang, Pingping Liu, Xiaoling Zhu, Ze Liu
Summary: The study reveals that the Li-decorated C4N monolayer shows excellent hydrogen adsorption properties and stability, making it a promising candidate for hydrogen storage. Additionally, the Li8C4N complex can achieve a high hydrogen storage density after absorbing hydrogen molecules.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Samira Belkhouane, Ali Bentouaf, Habib Rached, Zahira Amel Bouyakoub
Summary: This study investigates the electronic structure and properties of PrCo2 and PrFe2 compounds using density functional calculations, finding good agreement with experimental data. The role of correlated electrons in accurately describing these compounds is highlighted through analysis of band structures and density of states. This is the first study to use the GGA + U approach for these binary Laves phases compounds.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Materials Science, Multidisciplinary
M. Y. Raia, R. Masrour, M. Hamedoun, J. Kharbach, A. Rezzouk, A. Hourmatallah, N. Benzakour, K. Bouslykhane
Summary: In this study, the thermodynamic, band structure, density of states, magnetic, thermoelectric, and optical properties of Co2TiAl, Co2TiGa, and Co2TiIn full Heusler compounds in the L2(1) phase were investigated using the full-potential linearized augmented plane wave (FP-LAPW) method. The results show that the system is more stable in the ferromagnetic state. The elastic constants satisfy the stability criteria, and the calculated magnetic moments confirm the half-metallic behavior of Co2TiAl and Co2TiGa systems.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2023)
Article
Chemistry, Physical
J. Labrousse, K. Belasfar, O. Aziz, A. El Kenz, A. Benyoussef
Summary: By adsorbing H-2 molecules on GeC3, the monolayer of GeC3 shows good hydrogen storage performance with high binding energy and low activation energy, resulting in high gravimetric and volumetric capacities.
SURFACES AND INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
J. Labrousse, K. Belasfar, A. El Kenz, A. Benyoussef
Summary: The BC3 sheet demonstrates excellent adsorption capacity for hydrogen molecules, with the capability of adsorbing up to 11 molecules without affecting its semiconducting behavior. This makes it a promising candidate for hydrogen storage applications.
DIAMOND AND RELATED MATERIALS
(2021)
Article
Environmental Sciences
Amina Laouid, Amine Alaoui Belghiti, Krzysztof Wisniewski, Abdelowahed Hajjaji, Bouchta Sahraoui, Anna Zawadzka
Summary: In this study, the photoluminescence properties of Znq(2) thin films co-doped with different concentrations of DCM were experimentally investigated. The results confirm that the doping affects the intensity of DCM's photoluminescence and demonstrates a complete energy transfer from Znq(2) to DCM. Additionally, the real-time measurement of the sample's lifetime shows differences among the samples. Thus, doping influences the optical properties of Znq(2) and has potential for optoelectronic applications.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Chemistry, Inorganic & Nuclear
El Mahdi Bouabdalli, Mohamed El Jouad, Samira Touhtouh, Abdelowahed Hajjaji
Summary: Phosphate glasses have unique properties that make them applicable in various fields. This study investigated the impact of europium dopant on the structural properties of glass through molecular dynamics simulations, revealing good solubility of europium in the glass matrix.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS
(2023)
Article
Materials Science, Multidisciplinary
L. Patout, F. Chafai, W. Bouzidi, M. Descoins, K. Hoummada, L. Bessais, N. Mliki, A. Charai
Summary: A nanocrystalline powder was synthesized through arc melting and high-energy ball milling to obtain the rhombohedral Pr5Co19-3R phase. TEM analysis revealed the existence of nanograins with a hexagonal polytype structure Pr2Co7-2H. The presence of oxide precipitates, identified as the Pr2O3 crystal phase, was also detected.
MATERIALS CHARACTERIZATION
(2023)
Article
Environmental Sciences
El Mokhtar El Hafidi, Abdelhadi Mortadi, Abderrazzak Graich, El Ghaouti Chahid, Said Laasri, Reddad El Moznine, Mohammed Monkade
Summary: The main aim of this study was to develop and monitor an effective industrial wastewater treatment system using sand, fly ash, and hearth ash. The system successfully achieved significant reductions in COD, BOD5, suspended solids, and heavy metals. Impedance measurements across a frequency range of 100 to 1 MHz showed a strong correlation with conventional methods in determining electrical parameters.
ENVIRONMENTAL MONITORING AND ASSESSMENT
(2023)
Article
Chemistry, Physical
M. Rkhis, S. Laasri, S. Touhtouh, F. Belhora, E. K. Hlil, K. Zaidat, S. Obbade, A. Hajjaji
Summary: In this paper, the impact of mechanical treatment on the hydrogenation states of magnesium compounds was investigated using density functional theory (DFT). The results show that strain energy contributions can improve the thermodynamic and kinetic properties of preliminarily hydrogenated magnesium, providing better clues for the development of magnesium-based metal hydrides for hydrogen storage.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Mieszko Kolodziej, Jean-Marc Greneche, Sandy Auguste, Bogdan Idzikowski, Maciej Zubko, Lotfi Bessais, Zbigniew Sniadecki
Summary: Iron-based compounds with a ThMn12-type structure have the potential to bridge the gap between ferrites and high performance Nd2Fe14B magnets. The advantage lies in their composition, which contains less rare earth elements. However, the main issue is the structural stability of Fe-rich alloys with a ThMn12-type structure. Various synthesis methods and stabilizing elements have been proposed to address this issue.
Article
Chemistry, Multidisciplinary
Jihed Horcheni, Kamal Nouri, Hamdi Jaballah, Lotfi Bessais, Essebti Dhahri, Mosbah Jemmali
Summary: This paper presents a detailed study of the Sm2Ni17 intermetallic compound near its Curie temperature to determine its universality class. The magnetocaloric effect is investigated based on experimental measurements of magnetization, using Maxwell's relation and a phenomenological model to determine the change in magnetic entropy. The compound exhibits a moderate maximum in entropy and a wide range of operating temperatures. Various approaches, including the modified Arrott technique, the Kouvel-Fisher approach, and fitting of the critical isotherm, are employed to explore the spontaneous magnetization behavior and inverse of the susceptibility. The scaling hypothesis is used to confirm the validity and interdependence of the critical exponents associated with these phenomena.
APPLIED SCIENCES-BASEL
(2023)
Article
Chemistry, Physical
Mourad Rkhis, Said Laasri, Samira Touhtouh, El Kebir Hlil, Abdelowahed Hajjaji
Summary: The effect of strain engineering on the electrochemical properties of olivine-based LiMPO4 (M = Co and Ni) was investigated using DFT + U. The results showed that biaxial compressive strain improved the structural stability and reduced the open-circuit voltage of LiCoPO4 (LCP) and LiNiPO4 (LNP) systems. Moreover, the strain also promoted Li+ diffusion and increased electronic conductivity.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Inorganic & Nuclear
J. Horcheni, K. Nouri, E. Dhahri, L. Bessais
Summary: The structural, critical behavior and magnetocaloric properties of Pr2Fe16.9Ni0.1 alloy were investigated. It was found that the sample crystallizes in the rhombohedral structure and exhibits a 3D-Ising type critical behavior. The alloy shows a direct magnetocaloric effect around room temperature with moderate magnetic entropy change and a wide working temperature range, making it comparable or even better than other intermetallic alloys.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
H. Jaballah, V. Charbonnier, L. Bessais, N. Mliki
Summary: In this study, the structural and magnetic properties of PrCo2Cu3, PrCo2.5Cu2.5, and PrCo3Cu2 compounds were investigated, along with their spin reorientation transition and magnetocaloric behavior. All three compounds adopt the hexagonal CaCu5-type structure, and the lattice parameters increase with copper replacing cobalt. The magnetization temperature dependence revealed a decrease in Curie temperature from around 1000 K to 310 K after cobalt substitution by copper (in PrCo2Cu3). The copper-rich compound exhibited a merging of transitions from planar ferromagnetic to axial ferromagnetic and from ferromagnetic to paramagnetic states. A constant entropy variation was observed over a wide temperature range centered around room temperature, resulting from the merging of entropy measured around the spin reorientation and Curie temperatures.
MATERIALS RESEARCH BULLETIN
(2023)
Article
Physics, Applied
Fadimatou Ahmadou, Imane Bencheikh, Meryem Bensemlali, Karima Azoulay, Jamal Mabrouki, Hamid Nasrellah, Said Laasri, Rachid Slimani, Souad El Hajjaji
Summary: In recent years, researchers have been exploring the use of biomaterials from various sources for wastewater treatment. This study focuses on using Moringaoleifera pods and kernels powder for removing methylene blue dye from water. The adsorption process follows the pseudo-second-order model, and the adsorbents were characterized using FT-IR, XRD, and SEM. The optimization process determined the optimal conditions for MOPP and MOKP, achieving high removal efficiencies of 98.12% and 96.94% respectively. The chosen model was validated by experimental data, and ANOVA confirmed the high-efficiency adsorbent capacity of the materials.
EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
I Mallek-Zouari, W. Ben Taazayet, J-M Greneche, L. Bessais, B. Dkhil, N. Thabet Mliki
Summary: The multiferroic BiFeO3 (BFO) nanoparticles with an average size of 8 nm and a narrow size distribution were successfully synthesized by a hydrothermal method. The nanoparticles exhibit a cycloidal modulation with a period about 5 times smaller than that in the bulk material. The cycloidal modulation can be destabilized by a critical magnetic field of approximately 0.2 T, leading to a homogeneous antiferromagnetic state. Moreover, increasing the external magnetic field up to 8 T does not affect the average magnetic hyperfine field, but results in multiple Mossbauer sextets due to the flexomagnetic effect caused by strain gradients.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
