Article
Energy & Fuels
Fajin Zhu, Hainan Zhang, Zhiyan Lu, Dongdong Kang, Lu Han
Summary: Developing high energy density and high stability rechargeable batteries for high power output devices is vital yet challenging. Introducing defective structures can enhance the electrochemical performance of magnesium batteries, showing potential applications in the field.
JOURNAL OF ENERGY STORAGE
(2021)
Article
Chemistry, Physical
Chuhong Wang, Tim Mueller, Rajeev S. Assary
Summary: This study investigates the diffusion mechanisms of divalent ions in a novel Mg anode coating, BiOCl, using first-principles informed learning-on-the-fly molecular dynamics. The findings suggest that the diffusion of Mg cations is facilitated by synchronous anion rotational motion. Furthermore, similar cooperative cation-anion motion is likely a common phenomenon in layered oxyhalide structures.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Physical
Chaoran Yang, Zhichen Pu, Zhenfei Jiang, Xiaowen Gao, Kewei Wang, Shiyang Wang, Yuming Chai, Qi Li, Xuejun Wu, Yunlong Xiao, Dongsheng Xu
Summary: In this study, a coordination-hydrolysis strategy is developed using H2O as an additive, and a Mg-H+ energy storage mechanism is discovered on the CuSe cathode, resulting in improved specific capacity and energy density of rechargeable magnesium batteries.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Physical
Chuanliang Wei, Liwen Tan, Yuchan Zhang, Zhengran Wang, Jinkui Feng, Yitai Qian
Summary: This review summarizes the modification strategies proposed in recent years for magnesium metal anodes in rechargeable magnesium-ion batteries, and provides suggestions and outlooks to promote their application.
ENERGY STORAGE MATERIALS
(2022)
Article
Chemistry, Physical
Rui Yang, Wenjiao Yao, Bin Tang, Fan Zhang, Xin Lei, Chun-Sing Lee, Yongbing Tang
Summary: This review provides an overview of the current status and challenges of Mg-ion techniques, as well as the recent developments on critical components of rechargeable Mg batteries (RMBs), including cathode and anode materials. Potential improving strategies are proposed based on these understandings to provide insights into the future development of RMBs.
ENERGY STORAGE MATERIALS
(2021)
Review
Chemistry, Multidisciplinary
J. Alberto Blazquez, Rudi R. Maca, Olatz Leonet, Eneko Azaceta, Ayan Mukherjee, Zhirong Zhao-Karger, Zhenyou Li, Aleksey Kovalevsky, Ana Fernandez-Barquin, Aroa R. Mainar, Piotr Jankowski, Laurin Rademacher, Sunita Dey, Sian E. Dutton, Clare P. Grey, Janina Drews, Joachim Haecker, Timo Danner, Arnulf Latz, Dane Sotta, M. Rosa Palacin, Jean-Frederic Martin, Juan Maria Garcia Lastra, Maximilian Fichtner, Sumana Kundu, Alexander Kraytsberg, Yair Ein-Eli, Malachi Noked, Doron Aurbach
Summary: This article reports the first non-aqueous multilayer RMB pouch cell prototypes and proposes a roadmap for a new advanced RMB chemistry, aiming to demonstrate the great unrealized potential of RMBs.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Physical
Mingming Guo, Mingjuan Ji, Wei Cui
Summary: Multifunctional catalysts are crucial for the development of electrochemical energy systems. Single metal atoms embedded in a two-dimensional substrate, such as graphyne, have shown great potential as outstanding catalysts. This study used density functional theory simulations to identify promising codecorated graphyne materials and established a quantitative structure-property relationship between electronic density of states structure and catalytic performance.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Minglei Mao, Xueru Fan, Wei Xie, Haoxiang Wang, Liumin Suo, Chengliang Wang
Summary: The pursuit of high gravimetric specific energy often overlooks the importance of volumetric energy density in batteries. This paper proposes an anode-free Mg2Mo6S8-MgS/Cu battery, which utilizes MgS as a premagnesiation additive to replenish Mg loss through electrolyte corrosion. Both Mg2Mo6S8 and MgS act as active materials to provide high capacities. The anode-free Mg2Mo6S8-MgS/Cu battery delivers a high reversible capacity of 190 mAh g(-1) with a capacity retention of 92% after 100 cycles, resulting in a competitive energy density of 420 Wh L-1. This study highlights the great potential of Mg batteries in achieving high volumetric energy densities.
Article
Materials Science, Multidisciplinary
Hongda Gui, Fei Xu
Summary: The application of rechargeable magnesium batteries (RMBs) is hindered by the lack of suitable cathodes. Covalent organic frameworks (COFs) are considered promising as they have flexible organic polymer chains and an open structure. In this study, a new family of COF-based polyimide cathodes is synthesized and investigated as RMB cathodes. The COF cathode exhibits a high Mg-storage capacity of 120 mAh g-1, as well as high rate capability and good cycleability, suggesting that COFs could be a promising family of cathode materials for RMBs.
Article
Materials Science, Multidisciplinary
Junjie Tang, Fei Xu
Summary: This study constructs new rechargeable Mg batteries with a p-doping cathode of polyaniline (PANI) to overcome the shortcomings of traditional Mg-storage cathodes. The PANI cathode exhibits high capacity, good rate performance, and stable cyclability, highlighting a new strategy for developing high-performance RMBs.
Article
Nanoscience & Nanotechnology
Ben Dlugatch, Meera Mohankumar, Ran Attias, Balasubramoniam Murali Krishna, Yuval Elias, Yosef Gofer, David Zitoun, Doron Aurbach
Summary: The study investigates a novel electrolyte solution for rechargeable magnesium batteries, enabling reversible magnesium deposition with relatively low Coulombic efficiency during initial cycles. Through a special conditioning process, the issue of active groups in the electrolyte solution is addressed.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Cuicui Li, Lu Lin, Wanlong Wu, Xiaoqi Sun
Summary: The authors present a new polyanion cathode material, KVPCH, which exhibits high redox potential and contains structural water, enabling efficient reversible Mg2+ intercalation at high potential. This work provides effective paths for the design of cathode materials for Mg-ion batteries.
Article
Chemistry, Physical
Jie Wang, Jiejun Fang, Hailei Zhao, Zijia Zhang, Zhaolin Li
Summary: Researchers developed a raspberry-like hierarchical FeS2 cathode with dual-carbon framework, providing volume accommodation and structural stability, showcasing excellent electrochemical performance and cycling stability.
Review
Energy & Fuels
Kiran Kumar Reddy Reddygunta, Behara Dilip Kumar
Summary: Lithium-ion batteries have been widely used in consumer electronics and energy storage due to their high energy density, but researchers are now exploring battery systems with even higher energy density. Rechargeable magnesium batteries have shown potential benefits such as low cost and high energy density, but progress has been hindered by issues with electrode kinetics and the formation of passive layers on magnesium surfaces. This chapter provides a comprehensive overview of rechargeable magnesium batteries, including advancements in electrode materials and electrolytes.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Nanoscience & Nanotechnology
Shengqi Fan, Saida Cora, Niya Sa
Summary: The formation and evolution of the solid electrolyte interphase (SEI) at the magnesium electrolyte/electrode interface were investigated in this study. Different SEI evolution processes were observed for different magnesium electrolyte systems, which provide insights for the design of magnesium-ion batteries.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
M. Mosaferi, I. Abdolhosseini Sarsari, M. Alaei
Summary: The GaS monolayer, a promising two-dimensional semiconductor material, has an indirect bandgap that can be shifted to direct under uniaxial strain. Additionally, it exhibits isotropic mechanical nature under pressure. The detailed reasons for the bandgap modulation and potential practical applications are discussed.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Physics, Applied
A. Bafekry, I. Abdolhosseini Sarsari, M. Faraji, M. M. Fadlallah, H. R. Jappor, S. Karbasizadeh, V. Nguyen, M. Ghergherehchi
Summary: This study investigated the lattice, dynamical stability, and electronic and magnetic properties of FeX (X=S, Se, Te) monolayers using density functional calculations. The FeX monolayers were found to be stable and brittle, with FeTe monolayer having lower total magnetization than FeTe bulk, while FeSe and FeS were nonmagnetic. FeTe monolayer was identified as a good candidate for spin filter applications, highlighting the potential of FeX monolayers in electronic structures.
APPLIED PHYSICS LETTERS
(2021)
Article
Physics, Applied
A. Bafekry, C. Stampfl, M. Faraji, M. Yagmurcukardes, M. M. Fadlallah, H. R. Jappor, M. Ghergherehchi, S. A. H. Feghhi
Summary: This study investigates the structural, dynamical, electronic, and optical properties of monolayer and few-layer BeN4 using first-principles calculations. The results show that monolayer BeN4 is a semi-metal, with electronic properties changing as the layer number increases. Bilayer structures absorb UV and visible light better than monolayer structures.
APPLIED PHYSICS LETTERS
(2021)
Article
Physics, Applied
A. Bafekry, M. Faraji, C. Stampfl, I. Abdolhosseini Sarsari, A. Abdollahzadeh Ziabari, N. N. Hieu, S. Karbasizadeh, M. Ghergherehchi
Summary: Motivated by the successful formation of the MoSi2N4 monolayer, this study investigates the structural, electronic, and magnetic properties of MoSi2N4 nanoribbons for the first time. The study reveals an indirect to direct bandgap shift and a Dirac-semimetal character in certain edge configurations of the nanoribbons. These findings provide insights into the physical properties of nanoribbons and open up new possibilities for next-generation electronic devices.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Physics, Condensed Matter
M. Norouzi-Inallu, P. Kameli, A. Ghotbi Varzaneh, I. Abdolhosseini Sarsari, M. Abbasi Eskandari, I Orue, B. Rodriguez-Crespo, V Chernenko
Summary: The influence of W-doping on Ni-Mn-Sn-based Heusler alloys was investigated, showing that it reduces FM exchange coupling and enhances magnetic anisotropy. This leads to a decrease in the magnetic moment and higher attainable EB. The presence of a glassy magnetic ground state is attributed to partial magnetic disorder, which impacts magnetization reduction and EB enhancement.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Quantum Science & Technology
F. T. Tabesh, Q. Hassanzada, M. Hadian, A. Hashemi, I. Abdolhosseini Sarsari, M. Abdi
Summary: We propose an electromechanical scheme for quantum information processing using the electronic degrees of freedom of boron vacancy color centers in a hexagonal boron nitride nanoribbon. The mutual coupling between the color centers is achieved through their coupling to the mechanical motion of the ribbon, which is induced by local strain. Our analysis shows that despite the thermal noise introduced by vibrations, steady-state entanglement between multiple qubits can be achieved even at room temperature. The entanglement is also robust against mis-positioning of the color centers. By properly positioning the color centers, the effective coupling between them can be engineered, allowing for the tailoring of stationary graph states. Additionally, we study the quantum simulation of the Dicke-Ising model and find that the phonon non-equilibrium phase transition occurs even with a finite number of color centers. Overall, our work demonstrates a promising approach for steady-state quantum information processing with color centers in hBN membranes.
QUANTUM SCIENCE AND TECHNOLOGY
(2022)
Correction
Physics, Applied
A. Bafekry, M. Faraji, M. M. Fadlallah, I. Abdolhosseini Sarsari, H. R. Jappor, S. Fazeli, M. Ghergherehchi
APPLIED PHYSICS LETTERS
(2022)
Article
Physics, Applied
Z. Ghazinezhad, P. Kameli, A. Ghotbi Varzaneh, I. Abdolhosseini Sarsari, M. Norouzi-Inallu, T. Amiri, D. Salazar, B. Rodriguez-Crespo, D. Vashaee, T. H. Etsell, V Chernenko
Summary: The effects of Cd doping on the structure, magnetic properties, and magnetocaloric effect of Ni-Mn-Sn MetaMSMAs were investigated experimentally and theoretically. It was found that Cd doping can effectively tailor the properties of the alloy, including its structure, magnetism, and magnetocaloric effect.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
S. Karbasizadeh, F. Fanaeeparvar, I Abdolhosseini Sarsari
Summary: In this study, density functional theory calculations and van der Waals correction are used to construct the graphene/HfS2 heterojunction and examine its electronic properties. The interface is determined to be n-type ohmic, and the impacts of interlayer distance and strain on the contact are shown. The dipole moment and work function of the interface are also altered. The effects of an applied electric field on transforming the contact type are investigated.
ELECTRONIC STRUCTURE
(2022)
Article
Materials Science, Multidisciplinary
F. Tabatabaei, I. Abdolhosseini Sarsari, B. Ghavami, A. Bafekry, C. Stampfl
Summary: Molybdenum disulfide with direct bandgap is suitable for transistors; the research results indicate that MoS2-passivated nanoribbons are good candidates for the fabrication of electronic devices.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
Saeid Abedi, Esmaeil Taghizadeh Sisakht, S. Javad Hashemifar, Nima Ghafari Cherati, Ismaeil Abdolhosseini Sarsari, Francois M. Peeters
Summary: This article reports the prediction of Al2B2 and AlB4 monolayers as new 2D nonmagnetic Dirac nodal line semimetals with several novel features. In Al2B2, there is an interesting nodal line enclosing the K point and crossing the Fermi level, showing significant dispersion, providing a new platform to explore exotic properties in dispersive Dirac nodal lines. For the AlB4 monolayer, evidence is provided for a set of 2D nonmagnetic open type-II nodal lines coexisting with superconductivity at a rather high transition temperature, offering a platform for the realization of novel topological features in the 2D limit.
Article
Chemistry, Physical
A. Bafekry, M. M. Fadlallah, M. Faraji, A. Shafique, H. R. Jappor, I. Abdolhoseini Sarsari, Yee Sin Ang, M. Ghergherehchi
Summary: This study investigates the structural, mechanical, electronic, optical and thermoelectric properties of PdPSe nanosheets and reveals their strong potential for various applications, including optoelectronics, water splitting, and thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
A. Bafekry, M. Faraji, M. M. Fadlallah, D. M. Hoat, H. R. Jappor, I. Abdolhosseini Sarsari, M. Ghergherehchi, S. A. H. Feghhi
Summary: Recent research has explored the atomic structure, stability, and properties of SbXY (X = Se, Te; Y = Br, I) monolayers through density functional calculations, revealing their stability, semiconductor nature, and potential for energy conversion applications. Additionally, the monolayers exhibit the Rashba effect and are visible-light active, suggesting promising new electronic, optical, and energy conversion systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
A. Bafekry, M. Faraji, M. M. Fadlallah, D. M. Hoat, A. Bagheri Khatibani, I. Abdolhosseini Sarsari, M. Ghergherehchi
Summary: The study found that adsorbed and doped B atoms at different concentrations have different effects on the mechanical stability and hardness of BeO, with B@BeO structures being more mechanically stable and rigid than B-BeO structures. Additionally, as the B concentration increases, the magnetic moment, formation energy, and work function also change accordingly.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
A. Bafekry, S. Karbasizadeh, M. Faraji, A. Bagheri Khatibani, I. Abdolhosseini Sarsari, D. Gogova, M. Ghergherehchi
Summary: This study investigates the structural and electronic properties of van der Waals GeH/Graphene heterostructure, showing that variations in interlayer distances, strains, and applied electric fields can significantly modify the interface properties. Theoretical study could offer a promising approach to enhance the electronic performance of GeH/Gr-based nano-rectifiers.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
