Article
Chemistry, Multidisciplinary
Xiaohong Chen, Zhiyong Xue, Kai Niu, Xundao Liu, Wei Lv, Bao Zhang, Zhongyu Li, Hong Zeng, Yu Ren, Ying Wu, Yongming Zhang
Summary: Carbon materials have great potential for hydrogen storage due to their specific surface areas, weight, and mechanical properties. The utilization of nanoporous structures, doped heteroatoms, and decorated metal nanoparticles can significantly improve the hydrogen absorption performance. In this study, Li-fluorine codoped porous carbon nanofibers (Li-F-PCNFs) were synthesized to enhance hydrogen storage capacity, demonstrating promising applications in fuel cells.
Article
Chemistry, Physical
Chaitanya Gend, Ajay Chaudhari
Summary: Multiple Ti and Li atom doped carbon nanorings were studied for hydrogen storage using density functional theory. The results showed that both Ti and Li doped carbon nanorings were thermodynamically stable and more stable than undoped carbon nanorings. Metal clustering, which reduces hydrogen storage capacity, was not observed in the doped nanorings. The Ti doped carbon nanoring was found to be suitable for hydrogen storage at low temperatures and high pressures, while the Li doped carbon nanoring was not suitable. The hydrogen desorption temperatures for the Ti and Li doped nanorings were 450 K and 113 K respectively, indicating stronger interaction between H2 molecules and Ti doped carbon nanoring.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Polymer Science
Mir Waqas Alam, Amal BaQais, Mohammed M. Rahman, Muhammad Aamir, Alaaedeen Abuzir, Shehla Mushtaq, Muhammad Nasir Amin, Muhammad Shuaib Khan
Summary: In this study, carbon-coated ZnFe2O4 was successfully synthesized and the results showed that carbon coating can effectively alleviate the volume expansion problem of ZnFe2O4 during charging and discharging, thus improving the electrochemical performance of the battery.
Article
Chemistry, Multidisciplinary
Antonia Kagkoura, Raul Arenal, Nikos Tagmatarchis
Summary: The construction of 3D-2D CNH-MoS2 heterostructures by introducing complementary functional groups on the surfaces of carbon nanohorns and molybdenum disulfide enhances electrocatalytic activity for proton reduction, resulting in excellent stability and efficiency.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Saurabh Mishra, Nitin Luhadiya, S. I. Kundalwal
Summary: This study investigates the adsorption and desorption behavior of hydrogen on polycrystalline carbon nanotubes (PCNTs) using molecular dynamics simulations. The results reveal that PCNTs with a moderate grain size exhibit stable and high-capacity hydrogen storage at both 77K and 300K, especially when functionalized with Li adatoms.
Article
Chemistry, Physical
Luis F. Contreras Vasquez, Yinzhe Liu, David Book
Summary: The synthesis, thermodynamic destabilisation, and hydrogen sorption properties of the M0.2Ca0.8MgH4 hydride system (where M = Na or Li) were investigated in this study. Substitution of Li and Na into Ca-Mg-H ternary hydride caused diffraction peaks to shift to higher angles, and different endothermic reactions were observed.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Hang Che, Yuhao Wu, Xinhua Wang, Haizhen Liu, Mi Yan
Summary: In this work, Li3VO4@LiVO2 was introduced into the Mg(NH2)2-2LiH system to enhance the hydrogen absorption and desorption kinetic characteristics. The addition of 10 wt% Li3VO4@LiVO2 greatly improved the hydrogen storage properties, with significant increase in hydrogen absorption and desorption rates, and decrease in the activation energy of hydrogen desorption. Moreover, Li3VO4@LiVO2 also increased the hydrogen absorption and desorption capacities of the sample.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Vivek Shukla, Thakur Prasad Yadav, Mohammad Abu Shaz
Summary: The present studies investigate the catalytic effect of carbon nanostructures (Graphene and single-wall carbon nanotubes, as well as their composites) on the hydrogen sorption behavior of 1:2 Mg(NH2)(2)-LiH/Li4BH4(NH2)(3). It is found that adding 2 wt% single-wall carbon nanotubes to Mg(NH2)(2)-2LiH/Li4BH4(NH2)(3) results in superior hydrogen sorption compared to 2 wt% Graphene and (Graphene and single-wall carbon nanotubes) composites. The single-wall carbon nanotubes catalyzed sample exhibits lower onset desorption temperature, better de/re-hydrogenation kinetics, and good cyclic stability.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Ali Reza Kamali, Haoyu Zhao
Summary: This article reports a one-pot electrochemical conversion of natural graphite mineral (NGM) into graphitic carbon nanostructures incorporated with Fe3Si nanocrystals, which shows enhanced bulk electrical conductivity and Li-ion storage performance. The conversion process is conducted by negatively polarizing NGM electrodes in molten LiCl-NaCl at 740 degrees C under various cathode current densities. The resulting product exhibits a specific electrical conductivity of 9.83 S m2 g-1 and a Li+ transfer resistance of 24 omega. The Li-ion storage capacity of the material is high at 382 mAh g-1 after 220 Li-ion insertion and extraction cycles under a current density of 200 mA g-1, making it a promising low-cost candidate for lithium ion battery anodes. The article also highlights the ferromagnetic behavior of the nanostructured Fe3Si incorporated carbon. Rating: 9/10.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Xiaowei Niu, Xiaoyi Wang, Kunyu Guan, Qingbin Wei, Heng Liu
Summary: The CMK-3/Co2B composite materials, prepared via ball-milling, show improved electrochemical performance with a maximum discharge capacity of 662.8 mAh/g, as well as excellent corrosion and oxidation resistance. This is attributed to the unique electrocatalytic activity and structural features of CMK-3, which enhance hydrogen transmission.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Energy & Fuels
Muhammad Usman, Jalil ur Rehman, M. Bilal Tahir, Abid Hussain
Summary: This study investigates the physical properties of KGaH3 and LiGaH3, including lattice parameters, band gap, magnetic behavior, mechanical properties, and optical properties. The compounds are found to be stable cubic metallic materials with antiferromagnetic behavior and anisotropic properties. LiGaH3 exhibits better mechanical and hydrogen storage properties, making it a preferred material for hydrogen storage applications.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Energy & Fuels
Li-Juan Ma, Yilan Sun, Jianfeng Jia, Hai-Shun Wu
Summary: This paper proposes that exploring the hydrogen storage property of synthesized biphenylene networks is an effective way to overcome the obstacle of finding safe and efficient hydrogen storage materials. The study shows that Li-decorated B-doped biphenylene networks have excellent hydrogen storage properties, exceeding the ultimate onboard hydrogen storage goal set by DOE.
Article
Chemistry, Multidisciplinary
Muhammad Saad Salman, Yuwei Yang, Muhammad Zubair, Nicholas M. Bedford, Kondo-Francois Aguey-Zinsou
Summary: The core-shell approach provides a strategy to make complex hydrides reversible for hydrogen storage. The study designed freestanding core-shell NaBH4@Ni nanoarchitectures and investigated their hydrogen properties. The core-shell nanoarchitectures exhibited lower hydrogen release temperatures compared to bulk materials, suggesting potential catalytic applications.
Article
Chemistry, Physical
Feng Gao, Yuhua Wei, Jiguang Du, Gang Jiang
Summary: The study demonstrates that Li-decorated B2O monolayer shows promising performance in hydrogen adsorption, with improved hydrogen storage capacity and density, as well as good reversible adsorption performance for H2 molecules.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Review
Energy & Fuels
Ali Salehabadi, Elmuez A. Dawi, Dhay Ali Sabur, Waleed Khaild Al-Azzawi, Masoud Salavati-Niasari
Summary: With increased development and electricity generation, it is crucial to consider energy storage systems to overcome the discontinuity in renewable production. Hydrogen is an ideal energy carrier for future mobility, such as automotive applications. However, current hydrogen storage materials do not meet all requirements in terms of storage capacity and commercialization. Developing new materials with large surface area, homogeneous texture, active-conductive profiles, large oxygen vacancies, and low cost is crucial. Multiphase materials composed of these materials can meet the requirements in this field.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Multidisciplinary
Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Ryoji Sahara, Yoshiyuki Kawazoe
Summary: In this study, the formation of complexes between gemcitabine drug and host cucurbit[n]urils (Q[n]) was investigated using density functional theory (DFT). The most stable configuration was found to be a fully encapsulated complex. Thermodynamic parameters showed that the encapsulation process is spontaneous and driven by enthalpy. Molecular orbital analysis indicated that the encapsulation occurs through physical adsorption. Non-covalent interactions, including hydrogen bonding and C···F interactions, were responsible for stabilizing the complexes. The presence of steric repulsion and weak van der Waals interactions was observed.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Anjana Tripathi, Yoshiyuki Kawazoe, Ranjit Thapa
Summary: CO oxidation in the automobile industry requires efficient and stable catalysts with minimal metal loading. The study investigates the CO oxidation mechanism on single-atom catalysts and metal-boron centered single metal dual site catalysts using density functional theory. It is found that single-atom catalysts follow Eley-Rideal mechanism, while metal-boron centered catalysts are more likely to exhibit Langmuir-Hinshelwood mechanism. Microkinetic modeling identifies PtBN2op and AgBN2 catalysts with the best catalytic activity for CO2 production. Overall, this work explores the possibility of Langmuir-Hinshelwood mechanism in single-metal atom-based catalysts.
MOLECULAR CATALYSIS
(2023)
Article
Chemistry, Multidisciplinary
Minh-Tam Thi Nguyen, Nghia Le, Hai Truong Nguyen, Tram Diem Vu Luong, Van Kieu Thuy Nguyen, Yoshiyuki Kawazoe, Phuong Hoang Tran, Nguyen-Nguyen Pham-Tran
Summary: In this paper, a method for Friedel-Crafts acylation using metal triflate in deep eutectic solvents is developed. Different metal triflates were tested and showed excellent yields of corresponding ketone products. Density functional theory calculation revealed the metal effects on the formation of active intermediate acylium triflate and the acidic condition. The metal triflate in the deep eutectic solvent can be recovered and reused with minimal loss in catalytic activity.
Article
Metallurgy & Metallurgical Engineering
Kaoru Ohno, Riichi Kuwahara, Ryoji Sahara, Thi Nu Pham, Swastibrata Bhattacharyya, Yoshiyuki Kawazoe, Keisuke Fujisaki
Summary: The coarse-grained phase morphologies of the iron-rich region of FeSi alloys at 1,050 K were investigated using first-principles phase field and special quasirandom structure methods, without relying on any experimental or empirical information. The results show that a solid-solution-like homogeneous phase is most stable for Si concentrations less than 25 at%, with the appearance of a random pattern consisting of B2 Fe-4-xSix and D0(3) Fe3Si phases at around 12.5 at% Si at lower temperatures. It is conjectured that this random pattern is the origin of the zero magnetostriction and low magnetic anisotropy observed at 6.5 wt% Si. On the other hand, for Si concentrations slightly larger than 25 at%, FeSi alloys prefer two-phase coexistence of the D0(3) Fe3Si phase and the B2 FeSi phase. These findings are in good agreement with available experimental evidence.
ISIJ INTERNATIONAL
(2023)
Article
Physics, Applied
Jessiel Siaron Gueriba, Hiroshi Mizuseki, Melvin John F. Empizo, Kohei Yamanoi, Nobuhiko Sarukura, Eiichi Tamiya, Yoshiyuki Kawazoe, Kazuaki Akaiwa, Isao Takahashi, Akira Yoshikawa
Summary: A quasibinary system of Ga2O3-Al2O3 is studied in this work, exploring the energetics of different polymorphs and concentrations using density functional theory. It is found that the formation energies of (Al (x) Ga1-x )(2)O-3 in alpha and beta configurations start to coincide at 50% concentration, and the corundum phase becomes more dominant at around 80% Al concentration. The lowest formation energy configurations for 50% concentration show a preference towards an ordered phase, indicating the significant influence of Ga and Al arrangements on the stability and phase transitions of Ga2O3-Al2O3.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2023)
Article
Physics, Multidisciplinary
V. R. Belosludov, K. V. Gets, R. K. Zhdanov, Yu. Yu. Bozhko, Y. Kawazoe
Summary: The isotopic effect of substituting superheavy water molecules for normal water molecules in ice (I-h) was investigated using the lattice dynamics method. The results showed that significant changes in the vibrational state density occurred only in the libration range when 12.5%, 50%, and 100% of water molecules were substituted. The temperature dependence of superheavy ice density was calculated, and a maximum density near 60 K was predicted. A linear relationship between the melting point of (T2O + H2O)-ice I-h and the T2O molecule concentration was observed.
JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
(2023)
Article
Chemistry, Physical
Pratiksha P. Gawas, Arbacheena Bora, Rence P. Reji, Buthanapalli Ramakrishna, Praveen B. Managutti, Christian R. Goeb, Sharmarke Mohamed, Yoshiyuki Kawazoe, Surya Velappa Jayaraman, Yuvaraj Sivalingam, Venkatramaiah Nutalapati
Summary: Tuning the pi-conjugation and varying the functional units can enhance the response behavior towards VOCs. Five novel D-A molecular ensembles were developed by substituting C5 on 2-thiohydantoin with different electron-donating groups. The structure-property relationships were investigated through various analytical techniques. The results showed that electron-donating substituents can improve sensing performance by increasing electron density, while steric hindrance can modulate the performance.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Dongyuan Ni, Xiaoyin Li, Wei Sun, Akira Yoshikawa, Yoshiyuki Kawazoe, Qian Wang
Summary: Using first-principles calculations, we have designed a stable 3D all-sp2 carbon allotrope called oC32, which consists of dehydrogenized helical polyethylenes and dehydrogenized ethylenes. The absence of spin-orbit coupling leads to the existence of a Weyl-like loop in oC32, protected by time-reversal, spatial inversion, and mirror reflection symmetries. By breaking the spatial symmetries of oC32, topological phase transitions occur from the Weyl-like loop state to Weyl-like point states, which can be attributed to 2D sheets embedded in oC32. Carbon materials exhibit rich topological states and phase transitions due to their flexible bonding and negligible spin-orbit interaction.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Physics, Applied
Tung Thanh Ngo, Uyen Tu Thi Doan, Quyen Truc Thi Vo, Truong Lam Huynh, Nam Hoang Vu, Hanh Kieu Thi Ta, Le Thi Mai Hoa, Yoshiyuki Kawazoe, Phuong Tuyet Nguyen, Ngoc Kim Pham
Summary: In this study, a thin film of methylammonium lead iodide (MAPbI(3)) was used as a switching layer in metal/MAPbI(3)/FTO devices, with Ag and Cr used as active and inert top electrodes, respectively. The Ag/MAPbI(3)/FTO structure displayed digital bipolar resistive switching (RS) behavior, while the Cr/MAPbI(3)/FTO device displayed analog RS behavior. Density functional theory simulations indicated that the different behaviors may be due to the interaction between the iodine vacancy defect and the metal contact properties. The findings suggest that organic-inorganic hybrid perovskite has potential for data storage.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Rodion V. Belosludov, Kirill V. Gets, Ravil K. Zhdanov, Yulia Y. Bozhko, Vladimir R. Belosludov, Li-Jen Chen, Yoshiyuki Kawazoe
Summary: Using molecular dynamics, the behavior of a metastable solution of methane + water was studied for different concentrations at low pressure. The formation of hydrate-like structures was observed at certain concentrations, suggesting a new mechanism of hydrogen-bond network reorganization that leads to hydrate growth. This study reveals the importance of supersaturation and cavity arrangement in the collective process of hydrate formation.
Article
Nanoscience & Nanotechnology
Rence Painappallil Reji, Sarath Kumar Chedharla Balaji, Yuvaraj Sivalingam, Yoshiyuki Kawazoe, Surya Velappa Jayaraman
Summary: This study investigates the sensing capability of Sc2CO2 MXene nanosheets for volatile organic compounds (VOCs) in exhaled breath, which could potentially serve as biomarkers for physiological disorders. The results show that Sc2CO2 has a higher interaction with 2-propanol, ethanol, and acetonitrile. The chemiresistive sensor behavior reveals that Sc2CO2 is highly sensitive to acetonitrile, while the change in work function of Sc2CO2 nanosheets indicates sensitivity to toluene and isoprene. This research suggests that Sc2CO2 MXene nanosheets can be used as dual-mode sensors for the detection of VOC biomarkers in exhaled breath.
ACS APPLIED NANO MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Jiahui Liu, Shuo Wang, Yoshiyuki Kawazoe, Qiang Sun
Summary: In this study, a new spinel chloride (Na2Y2/3Cl4) was investigated as a solid electrolyte for all-solid-state sodium-ion batteries. The spinel Na2Y2/3Cl4 exhibited high ionic conductivity and excellent electrochemical stability. Moreover, it has a wide electrochemical window and good interfacial stability, making it a promising candidate for improving the energy density of ASIBs.
ACS MATERIALS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Chenxin Zhang, Jie Sun, Yiheng Shen, Cunzhi Zhang, Qian Wang, Akira Yoshikawa, Yoshiyuki Kawazoe, Puru Jena
Summary: Twisting in layered materials can effectively tune the interactions between particles or quasi-particles. In this study, the response of phonon coherence in bilayer penta-NiN2 to twisting is investigated, using the unified theory of phonon transport and high order lattice anharmonicity, as well as the self-consistent phonon theory. The results show that twisting reduces the lattice thermal conductivity by 80.6% and increases the contribution of phonon coherence by an order of magnitude. This work provides fundamental insights into the phonon interaction in twisted pentagonal sheets.
Article
Chemistry, Physical
Phuong Ngoc Nguyen, Trang Thanh Tran, Quynh Anh Thi Nguyen, Yoshiyuki Kawazoe, S. V. Prabhakar Vattikuti, Long V. Le, Viet Quoc Bui, Tuan Manh Nguyen, Nam Nguyen Dang
Summary: Visible-light-driven photocatalytic CO2 reduction is a promising approach for mitigating global warming and addressing the energy crisis. A Z-scheme photocatalyst composed of a Re(i) complex and a polymeric semiconductor (g-C3N4) effectively converts CO2 to CO under low-intensity visible light. The improved efficiency is attributed to electronic interaction between Re(i) and g-C3N4 and the enhanced electron injection from g-C3N4 to the Re(i) complex. Density Functional Theory (DFT) investigation reveals that the substrate-supported Re complex (Re(bpy-COOH)/g-C3N4) exhibits lower energy barriers for key CO2 reduction reactions compared to pure g-C3N4, leading to enhanced CO2RR activity. The findings provide valuable insights into CO2 reduction under different irradiation conditions.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Thong Nguyen-Minh Le, Thu Bao Nguyen Le, Phat Tan Nguyen, Trang Thuy Nguyen, Quang Ngoc Tran, Toan The Nguyen, Yoshiyuki Kawazoe, Thang Bach Phan, Duc Manh Nguyen
Summary: Direct oxidation of methane over oxo-doped ZIF-204, a bio-mimetic metal-organic framework, is investigated using first-principles calculations. The modified ZIF-204 with doped oxo species is found to be a promising catalyst for methane oxidation, as it exhibits weak binding and efficient adsorption energy. The presence of the oxo group enables the reactions to occur via both a concerted direct oxo insertion mechanism and a hydrogen-atom abstraction radical rebound mechanism.
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)