Article
Physics, Applied
Yongchao Rao, C. Y. Zhao, Shenghong Ju
Summary: In this study, the thermal and electrical transport properties of diamond-cubic and metastable R8 phases of Si are comparatively studied. The results show that the metastable Si has lower lattice thermal conductivity and excellent electrical conductivity, leading to higher thermoelectric performance in n-type doping.
APPLIED PHYSICS LETTERS
(2022)
Article
Nanoscience & Nanotechnology
C. B. Basak, A. K. Poswal
Summary: The Gibbs free energy expression in the Ti-Zr system's alpha-solid solution indicates the presence of a miscibility gap. Thermal aging and observation of phase separation are hindered by unfavorable kinetics. The non-random solid solution structure suggests the existence of a miscibility gap.
SCRIPTA MATERIALIA
(2021)
Article
Chemistry, Inorganic & Nuclear
Song Liu, Dianmin Zhang, Chuanjia Li, Dongli Li, Zhuanzhuan Zhou
Summary: The mechanism and origin of axial chirality in the (CpRh)-Rh-X(III)-catalyzed asymmetric dual C-H bond activation reaction were investigated using density functional theory calculations. The results showed that the rate-determining step in this reaction was the first alkyne migratory insertion, and the noncovalent interaction of the spiro-Cp ligand was responsible for the formation of axial chirality.
Article
Nanoscience & Nanotechnology
Tiffany C. Kaspar, Qin Pang, Peter Sushko, Mark E. Bowden, Jinhui Tao, Bharat Gwalani, Matt Olszta, Mert Efe, Arun Devaraj, Aashish Rohatgi
Summary: Epitaxial thin film deposition stabilizes metastable orientation relationships between Cu and Cr, revealing kinetic constraints can lead to metastable interfacial structures. Initial layers of Cu(001) or Cr(001) grown epitaxially on MgO(001) suggest that controlling the substrate surface and deposition conditions play a key role in determining interfacial structures.
SCRIPTA MATERIALIA
(2021)
Article
Chemistry, Physical
Elias Sebti, Ji Qi, Peter M. Richardson, Phillip Ridley, Erik A. Wu, Swastika Banerjee, Raynald Giovine, Ashley Cronk, So-Yeon Ham, Ying Shirley Meng, Shyue Ping Ong, Raphaele J. Clement
Summary: In this study, the impact of different phases and transition metal distributions on Na-ion conduction in Na-Y-Zr-Cl solid electrolytes was investigated. It was found that controlling the synthesis process to achieve specific phases and transition metal distributions is crucial for improving catholytes for high voltage solid-state sodium-ion batteries.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Chemistry, Physical
Paloma B. B. Souza, Milton A. A. Tumelero, Ricardo Faccio, Rasin Ahmed, Cristiani C. Pla C. Cid, Giovanni Zangari, Andre A. A. Pasa
Summary: The vibrational and structural properties of the orthorhombic metastable phase of Bi2Se3 are investigated using Raman spectroscopy and ab initio calculations. It is found that increasing the temperature improves crystallization in the orthorhombic structure, followed by recrystallization to the usual rhombohedral phase. The experimental and computational results both identify three singlet Raman active vibrational modes of the orthorhombic phase.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Hari P. Paudel, Ting Jia, Wissam A. Saidi, David J. Senor, Andrew M. Casella, Yuhua Duan
Summary: Zirconium alloys have the ability to capture and convert tritium, making them ideal materials for tritium-producing burnable absorber rods. This study used first-principles calculations to investigate the diffusion mechanism of tritium in pure and impure zirconium alloys containing low concentrations of tin. The presence of tin impurity was found to significantly reduce the diffusivity of tritium. The results provide valuable insights for further experimental investigations in nuclear technology.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Xueyong Pang, Lei Wang, Yanzhong Tian, Gaowu Qin
Summary: Tuning the plasticity of intermetallic compounds is of great interest to researchers. The discovery of the ultra-ductile YAg compound demonstrates the possibility of high plasticity in these compounds. By analyzing the micromechanism of YAg's exceptional intrinsic ductility at the atomic scale, it was found that activated shear paths with low ideal shear strengths, caterpillar crawl of Ag-Ag bonds, and the hybrid peak of d-band electrons play key roles in enhancing the ductility. These insights offer new ideas for finding high ductility intermetallic compounds.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Lu Wu, Vasyl O. Kharchenko, Dmitrii O. Kharchenko, Rongjian Pan
Summary: The structural and energetic properties of Zr-Sn, Zr-Nb, and Nb-Sn binary alloys were studied using density functional theory, analyzing the behavior of different alloying additions in a host matrix and discussing the stability of various phases with different concentrations of alloying elements. The binding vacancy-impurity energy was calculated, and the ability of different impurities to trap single vacancies in different alloys was discussed in detail.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Oliver G. Nicholls, Dillion G. Frost, Vidur Tuli, Jana Smutna, Mark R. Wenman, Patrick A. Burr
Summary: Tens of Zr potentials were compared for the simulations of Zr alloys, and their ability to reproduce key properties was assessed. No potential outperformed all others, but at least one potential provided reliable results for each metric considered. The two highest-performing potentials were the 2021 angular-dependent potential of Smirnova and Starikov and the 2019 embedded-atom method potential of Wimmer et al. Machine learning potentials had lower overall accuracy and transferability. Point defect structures and energies showed the greatest divergence and least accuracy. Maps were created to help select suitable potentials and identify areas of improvement. © 2023 Elsevier B.V. All rights reserved.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Physical
Mian Azmat, Abdul Majid, Mohammad Alkhedher, Sajjad Haider, Muhammad Saeed Akhtar
Summary: The prospect of using two-dimensional tetragonal samarium nitride (t-SmN) in photo-catalytic applications is being reported. First principles calculations were performed to study its structural, electronic, thermal, and photocatalytic properties. The material was found to be dynamically stable, thermally stable up to 1000 K, chemically inert at room temperature, and suitable for electrochemical reduction of water splitting. It also showed good light-harvesting ability from visible and ultraviolet regions of the solar spectrum.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Multidisciplinary
Jiang Luo, Guodong Ren, Brandon M. Campbell, Dongyan Zhang, Tengfei Cao, Rohan Mishra, Bryce Sadtler
Summary: The electrochemical growth of bismuth selenide microcrystals in the metastable orthorhombic phase at room temperature in aqueous solution is reported in this study. The spontaneous formation of a seed layer containing nanocrystals of cubic BiSe enforces the metastable phase, allowing for the growth on a variety of substrates. This method broadens the range of applications for this semiconductor in optoelectronic and electrochemical devices.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Flor Maria Briceno-Vargas, Mariana Quesadas-Rojas, Gumersindo Miron-Lopez, David Caceres-Castillo, Ruben M. Carballo, Gonzalo J. Mena-Rejon, Ramiro F. Quijano-Quinones
Summary: This study investigates the n -> pi* interactions in amides and thioamides systems models through the analysis of electron density topology. The results suggest that dispersion forces play a significant role in the strength of these interactions.
Article
Chemistry, Multidisciplinary
Amjad Ali Pasha, Musawer Iqbal, Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali Khan, Abid Ali Khan, Omar H. Alsalmi, Dilsora Abduvalieva, Atef El Jery, Mouataz Adrdery
Summary: In this study, the physical behavior of SrMO3 (M = Hf and Pt) compounds was investigated using the WIEN2k software. The structural stability of SrHfO3 and SrPtO3 was verified, and their elastic stability was also checked. The results showed that these compounds have anisotropic, ductility, scratch-resistive, and plastic strain-resistant characteristics. Optical property research was conducted, and it was found that these compounds have low energy absorption and reflectivity, making them suitable for use in high-frequency UV devices.
Article
Chemistry, Physical
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
Summary: In this study, the hydrogen-storage properties of Zr-decorated g-graphyne monolayer were investigated using Density Functional Theory (DFT). The results predict that each Zr atom can adsorb up to seven H2 molecules with a hydrogen gravimetric density of 7.95 wt% and a desorption temperature of 574 K, making it suitable for fuel-cell applications. The strong attachment between decorated Zr atom and graphyne sheet is due to charge transfer, while hydrogen molecules adsorb on Zr decorated graphyne through Kubas type of interactions. The stability of Zr+g-graphyne was confirmed through ab-initio molecular dynamics simulations. Overall, these findings suggest that Zr functionalized on g-graphyne could be a promising solid-state hydrogen storage material.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Pu He, Changzeng Fan, Jian Li
JOURNAL OF ALLOYS AND COMPOUNDS
(2015)
Article
Chemistry, Physical
Changzeng Fan, Jian Li
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2015)
Article
Multidisciplinary Sciences
Xu Dong, Changzeng Fan
SCIENTIFIC REPORTS
(2015)
Article
Chemistry, Physical
Jian Li, Xiuxun Han, Chen Dong, Changzeng Fan, Yoshio Ohshita, Masafumi Yamaguchi
JOURNAL OF ALLOYS AND COMPOUNDS
(2016)
Article
Physics, Condensed Matter
Jian Li, Xiuxun Han, Jiajia Li, Yun Zhao, Changzeng Fan
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2017)
Article
Mechanics
Zeliang Liu, Huijian Li, Changzeng Fan, Wei Luo
EUROPEAN JOURNAL OF MECHANICS A-SOLIDS
(2017)
Article
Chemistry, Physical
Yulong Kang, Qian Zhang, Changzeng Fan, Wanpeng Hu, Chen Chen, Long Zhang, Fengrong Yu, Yongjun Tian, Bo Xu
JOURNAL OF ALLOYS AND COMPOUNDS
(2017)
Article
Physics, Condensed Matter
Jian Li, Xiuxun Han, Chen Dong, Changzeng Fan
PHYSICA B-CONDENSED MATTER
(2017)
Article
Materials Science, Multidisciplinary
Jian Li, Xiuxun Han, Chen Dong, Changzeng Fan
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2018)
Article
Chemistry, Physical
Zijing Li, Linran Zhao, Shaopeng Pan, Changzeng Fan, Jianbing Qiang, Chuang Dong, Li-Min Wang
JOURNAL OF ALLOYS AND COMPOUNDS
(2018)
Article
Physics, Condensed Matter
Xiao Yang, Yuying Cao, Changzeng Fan, Xi Liang, Huijian Li
SOLID STATE COMMUNICATIONS
(2018)
Article
Physics, Applied
Jian Li, Xu Dong, Ye Jin, Changzeng Fan
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2014)
Article
Chemistry, Physical
Jian Li, Changzeng Fan, Xu Dong, Ye Jin, Julong He
JOURNAL OF PHYSICAL CHEMISTRY C
(2014)
Article
Materials Science, Multidisciplinary
Xiaojie Zhao, Changzeng Fan, Ronghua Yu, Pengbin Yuan
PHILOSOPHICAL MAGAZINE LETTERS
(2019)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)