Article
Chemistry, Multidisciplinary
Youwei Zhang, Xingzhu Chen, Arramel, Kwaw Blankson Augustine, Peng Zhang, Jizhou Jiang, Qi Wu, Neng Li
Summary: The study investigated four types of van der Waals structures using density functional theory calculations, and found that Ti2CO2@MoS2 has the lowest sliding energy barrier. The focus was on the friction behaviors and contributing factors of Ti2CO2@MoS2 interlayer, revealing a positive correlation between friction coefficient and normal force, as well as the intrinsic connection between friction and charge interaction at heterogeneous interfaces.
Article
Chemistry, Physical
Chen Ling, Qianchen Wang, Xiaoqian Wang, Zhengjing Zhao, Zongguo Wang, Jingbo Li, Yongjie Zhao, Haibo Jin
Summary: Hole doping changes the electronic structure of VO2, leading to the dedimerization of the Mott-Peierls related states and the formation of M-2-VO2. This finding provides important insights for the development of Mott transition field-effect transistors.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Su-Il Ri, Song-Il Hong, Jong-Chol Kim, Ju-Hyok Wi
Summary: Substitution of yttrium for magnesium in Mg2FeH6 effectively destabilizes the compound, leading to improved dehydrogenation performance. The yttrium-substituted Mg2FeH6 exhibits a low desorption temperature suitable for practical hydrogen storage applications, showing potential for advancement in the field.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Kexin Ma, Jinjing Chen, Xueqiong Dai, Jianrong Xiao, Liu Wang, Liang Xu, Zhiyong Wang
Summary: This paper investigates the properties of TM absorbed stanene and the adsorption of toxic gas molecules using first-principles calculations. The results show strong interactions between TM-stanene and gas molecules, suggesting potential for gas sensing. The study provides theoretical guidance for the design of toxic gas sensors.
RESULTS IN PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Elaheh Mohebbi, Eleonora Pavoni, Davide Mencarelli, Pierluigi Stipa, Luca Pierantoni, Emiliano Laudadio
Summary: In this study, the structural, electronic, magnetic, and optical properties of the VO2(B) polymorph were investigated using first-principles calculations based on density functional theory. Different optimized structures and their bandgaps, magnetic properties, and optical properties were obtained through calculations using various exchange-correlation functionals. The theoretical framework established in this study provides useful insights for the future applications of VO2(B) in electronics and optoelectronics.
NANOSCALE ADVANCES
(2022)
Article
Chemistry, Physical
Xiaopeng Yang, Duo Zhao
Summary: This study investigates the compound of magnetic element Ni with single wall carbon nanotubes using density functional theory. The results show selective adsorption interactions with reducing gases, significant changes in electrical conductivity, and high research potential for sensitive detection of dangerous reducing gases and high-efficiency catalytic materials.
APPLIED SURFACE SCIENCE
(2021)
Article
Physics, Applied
Minghao Pan, Jeffrey T. Mullen, Ki Wook Kim
Summary: The electronic and magnetic properties of magnetically doped transition-metal dichalcogenides were examined using first-principles calculations. Results suggest that Fe and Mn may be promising candidates with large local magnetic moments, exhibiting a Kondo-like exchange interaction. Additionally, V and Sc are identified as p-dopants for carrier-mediated magnetism despite their small magnetic moments.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Song Lu, Huong Lan Huynh, Fengliu Lou, Min Guo, Zhixin Yu
Summary: Electrocatalytic CO2 reduction using transition metal atoms anchored onto antimonene monolayer as single-atom catalysts shows high selectivity and potential for producing valuable fuels or chemicals. The interaction between the transition metal atoms and the antimonene monolayer greatly affects the intrinsic activity of the catalysts.
JOURNAL OF CO2 UTILIZATION
(2021)
Article
Engineering, Electrical & Electronic
Zhen Cui, Kunqi Yang, Kai Ren, Shuang Zhang, Lu Wang
Summary: The magnetic and electronic properties of metal atoms adsorbed on the MoSi2N4 monolayer were studied using density functional theory. The results showed that the behavior of the MoSi2N4 monolayer varied depending on the type of metal adsorbed. Charge transfer between the metal atoms and MoSi2N4 was observed. The adsorbed metal atoms on the MoSi2N4 system have the potential to be used in spintronic and vacuum electron emission nanodevices.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Materials Science, Multidisciplinary
Han Yan, Weibing Guo, Tianmin Luan, Xinran Ma, Guojing Xu, Xuesong Leng, Weiwei Zhao, Jiuchun Yan
Summary: The study investigated the joining of aluminum using a pure Sn interlayer or solder through reactive air soldering and vacuum diffusion bonding. It was found that the shear strength of joints by reactive air soldering was higher than vacuum diffusion bonding, and oxygen atoms could enhance the interfacial adhesion of Al/Sn. The potential of using oxygen doping in air to achieve high-strength joints in weak bonding systems like solder/ceramics was discussed.
MATERIALS & DESIGN
(2021)
Article
Physics, Condensed Matter
M. Shakil, Sunila Mushtaq, I. Zeba, S. S. A. Gillani, Muhammad Isa Khan, Hafsa Arshad, M. Rafique
Summary: Density functional theory calculations were used to investigate the physical properties of full Heusler alloys. The results indicated that the ferromagnetic phase is more stable compared to the antiferromagnetic and nonmagnetic phases, exhibiting half metallic character and adhering to the Slater-Pauling Rule.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Nanoscience & Nanotechnology
Chengke Chen, Yang Li, Difeng Guo, Changcheng Ke, Dong Fan, Shaohua Lu, Xiao Li, Meiyan Jiang, Xiaojun Hu
Summary: By adding monodispersed transition metals, graphite can spontaneously transform into diamond without any pressure, which provides a promising method for diamond synthesis. The study also establishes universal rules for predicting the role of certain elements in the phase transition.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Physics, Multidisciplinary
Yu-Hui Tang, Tai-Sheng Huang, Min-Hsiung Tsai
Summary: This study reveals that the spin-B-field coupling is too weak to directly reverse the spin components m.z/M.z. When the magnetic field reaches a threshold, it first reverses the spin polarization of free itinerant sp electrons, triggering the reversal of m.z/M.z via nonlocal exchange interactions with localized d electrons. The hysteresis effect is due to the existence of bi-stable m.z/M.z, and without a reversed magnetic field, the spin polarization of itinerant sp electrons cannot be reversed to trigger magnetic switching.
CHINESE JOURNAL OF PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
M. Y. Sun, H. Mao, D. J. Xu, G. X. Zhou, J. B. Li, H. R. Gong, C. P. Liang
Summary: Recently, Sc has received great attention as one of the most important microalloying elements in advanced Al alloys. The newly identified Sc-rich clusters in Al alloys have shown a new strengthening effect, leading to the need for a comprehensive understanding of their phase relationship. This study systematically investigates various phase transitions in the binary Al-Sc system using first-principles calculations and cluster expansion. The results reveal that the phase transition from FCC Al to HCP Sc bypasses a BCC structure with changing Sc concentration.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Chemistry, Physical
Ru Li, Huijuan Sun, Chao Zhang, Mingjia Zhang, Xiaodong Li, Ze Yang, Xiaodi Ma, Changshui Huang
Summary: The study shows that a convenient and effective route has been developed to prepare carbon-based magnetic semiconductors by modifying with transition metal elements, with Co-GDY showing the most outstanding ferromagnetism. Spin-polarized DFT calculations further confirm that the robust ferromagnetism of Co-GDY arises from the most significant local magnetic moment.
