Article
Chemistry, Multidisciplinary
Danielle Reifsnyder Hickey, Nadire Nayir, Mikhail Chubarov, Tanushree H. Choudhury, Saiphaneendra Bachu, Leixin Miao, Yuanxi Wang, Chenhao Qian, Vincent H. Crespi, Joan M. Redwing, Adri C. T. van Duin, Nasim Alem
Summary: The study investigates the crystal growth mechanisms and defect formation of WS2, revealing its microstructure and orientation characteristics through electron microscopy imaging and molecular dynamics simulations. It reveals the relationship between defects and grain boundaries, as well as the tilting of the film when released from the substrate. Statistical analysis reveals that microstructural features are constructed from nanometer-scale building blocks, describing the system across length scales from sub-Angstrom to multimicrometer.
Article
Materials Science, Multidisciplinary
Aleksandr Korchuganov, Dmitrij Kryzhevich, Konstantin Zolnikov
Summary: The fracture behavior of single- and two-phase Fe95Ni5 samples was analyzed via molecular dynamics simulation. The study revealed that fracture initiation and propagation always occur at grain boundaries and the process develops in three stages: formation of nanopores, their growth and coalescence, and the growth of the largest nanopores. Two-phase samples fracture at higher strains compared to single-phase samples.
Article
Materials Science, Multidisciplinary
Qi Zhu, Jian-Li Shao, Pei Wang
Summary: Molecular dynamics simulations were used to investigate the growth and coalescence of helium bubbles in bicrystal copper. It was found that helium bubbles distributed perpendicular to the loading direction were easier to coalesce compared to the parallel ones. The presence of grain boundaries accelerated the coalescence process due to the high diffusivity of the grain boundary atoms. Three stages of helium bubble evolution were observed during tension loading. Grain boundaries with fewer structural units showed reduced ability to promote the growth and coalescence of helium bubbles. Furthermore, temperature was found to enhance coalescence due to faster diffusion of surface atoms at higher temperatures.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Qi Zhu, Jian-Li Shao, Pei Wang
Summary: This study investigates the dynamic response of He bubbles in bicrystal Cu under uniaxial compression and tension using molecular dynamics simulations. It reveals that the different positions of He bubbles in grain interiors and grain boundaries result in different behaviors, particularly affecting the yielding behaviors of the material.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Engineering, Mechanical
Chuanlong Xu, Xiaobao Tian, Wentao Jiang, Qingyuan Wang, Haidong Fan
Summary: This study investigates the migration mechanisms of symmetric tilt grain boundaries (STGBs) in magnesium using molecular dynamic simulations. The results show that the migration mechanisms of grain boundaries are significantly influenced by their structure, with small angle STGBs migrating through twin nucleation and growth, large angle STGBs migrating through the glide of grain boundary dislocations, and medium angle STGBs transforming into twin boundaries through the emission of lattice dislocations/stacking faults.
INTERNATIONAL JOURNAL OF PLASTICITY
(2022)
Article
Materials Science, Multidisciplinary
Genchun He, Chao Xu, Chunmei Liu, Huaping Liu
Summary: This study systematically investigated the effect of symmetrical (001) tilt grain boundaries on the hardness of diamond and revealed that the misorientation angle plays a crucial role, with smaller angles leading to hardness enhancement. For misorientation angles smaller than 36.87°, plastic deformations are mainly caused by dislocation propagation, while for larger angles, it is mainly through atomic disordering mode.
MATERIALS & DESIGN
(2021)
Article
Nanoscience & Nanotechnology
Yoshinori Shiihara, Ryosuke Kanazawa, Daisuke Matsunaka, Ivan Lobzenko, Tomohito Tsuru, Masanori Kohyama, Hideki Mori
Summary: This study calculates grain boundary energy of iron using ANN potential, which shows excellent agreement with DFT results and outperforms EAM and MEAM calculations. In uniaxial tensile calculations of certain grain boundaries, ANN potential reproduces brittle fracture tendency observed in DFT, while EAM and MEAM exhibit misleading ductile behaviors.
SCRIPTA MATERIALIA
(2022)
Article
Crystallography
Xu Xu, Zeping Zhang, Wenjuan Yao
Summary: In this study, a new molecular configuration called polycrystalline graphene oxide (PGO) is proposed by introducing grain boundaries into graphene oxide (GO); the stability and mechanical properties of PGO are investigated using molecular dynamics method; it is found that the presence of grain boundaries reduces the mechanical properties of PGO and plays an induction role during the tensile fracture process.
Article
Materials Science, Multidisciplinary
Xiaojiang Long, Weihao Wang, Wanli Zhang, Guangzhao Wang, Wenxi Zhao
Summary: In this study, shock-induced sliding behavior of (0 0 1) twist grain boundaries in Cu bicrystal was investigated using molecular dynamics simulations. The sliding of grain boundaries is found to be produced by transverse particle motion in the constituent grains and is resisted by the viscosity of the grain boundaries. The magnitude of sliding is determined by the angle between the [1 0 0] direction in the grain and the shock direction.
RESULTS IN PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Ian Chesser, Elizabeth Holm, Brandon Runnels
Summary: This study reinterprets the problem of atomic displacement minimization during grain boundary migration as an optimal transport problem, applying the principle of stationary action to determine the Wasserstein metric for GB migration. The predicted optimal displacement patterns based on a forward model are compared to molecular dynamics data to test the minimum distance hypothesis. The results discuss the limitations of the hypothesis and the interesting consequences of the OT formulation in analyzing MD data for various types of grain boundaries.
Article
Materials Science, Multidisciplinary
Wenxue Ma, Yibin Dong, Miaosen Yu, Ziqiang Wang, Yong Liu, Ning Gao, Limin Dong, Xuelin Wang
Summary: This study investigates the evolution of atomic structures and related changes in energy state, atomic displacement, and free volume of symmetrical grain boundaries in body-centered cubic iron under external strain using molecular dynamics method. The results show that complete MD relaxations at high temperatures are necessary to obtain lower energy states of grain boundaries. Under external strain, two mechanisms for the failure of these grain boundaries are explored, including slip system activation, dislocation nucleation, and dislocation network formation induced by the external strain field or phase transformation from bcc to fcc structure under the effects of external strain.
Article
Nuclear Science & Technology
Wenhao He, Liangfu Zhou, Xing Gao, Dong Wang, Tielong Shen, Zhiguang Wang, Dongyan Yang, Yuhong Li, Juntao Liu, Zhiyi Liu
Summary: The study found that the migration behavior of point defects in grain boundary planes significantly affects the recombination capability of defects. Grain boundaries with similar migration abilities for vacancies or self-interstitial atoms, as well as similar abilities along two orthogonal directions in the boundary plane, may have superior recombination capability for point defects trapped within them.
JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
S. Milad Hatam-Lee, Hossein Peer-Mohammadi, Ali Rajabpour
Summary: The study used molecular dynamics simulations to predict the mechanical properties of black phosphorene under different loading conditions and found that linear defects significantly affect its Young's modulus. These results could potentially be applied to predict the mechanical properties of 2D black phosphorene in various fields.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Jinjie Zhou, Jinchuan Shen, F. A. Essa, Jingui Yu
Summary: This study investigates the tension-compression asymmetry and Bauschinger effect of single and polycrystalline aluminum under different loads using molecular dynamics methods. The results show that both types of aluminum exhibit work hardening under tensile and compressive loads, but the characteristics differ between single and polycrystalline aluminum. Additionally, the tension-compression asymmetry and Bauschinger effect are more pronounced in polycrystalline aluminum, with a reverse tension-compression asymmetry observed. The Bauschinger effect is caused by defects introduced through preloading, and the asymmetry is attributed to different microscopic defects.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Chemistry, Multidisciplinary
Yiling Yu, Gang Seob Jung, Chenze Liu, Yu-Chuan Lin, Christopher M. Rouleau, Mina Yoon, Gyula Eres, Gerd Duscher, Kai Xiao, Stephan Irle, Alexander A. Puretzky, David B. Geohegan
Summary: The study investigates the synthesis of twisted 2D bilayers through chemical vapor deposition, revealing the preservation of misorientation angles in twisted bilayers and a threshold for their appearance. Simulations and experimental results explain the strain and growth processes during crystal coalescence, shedding light on the formation of grain boundaries and faceting along the GB.
Article
Chemistry, Physical
Xudan Zhu, Junbo He, Rongjun Zhang, Chunxiao Cong, Yuxiang Zheng, Hao Zhang, Songyou Wang, Haibin Zhao, Meiping Zhu, Shanwen Zhang, Shaojuan Li, Liangyao Chen
Summary: The research demonstrates that inserting 1L-hBN can slightly block the interlayer electron transfer from the WS2 layer to the MoS2 layer, while weakening the interlayer coupling effect by releasing quantum confinement and reducing efficient dielectric screening. This results in a blueshift of exciton binding energies in WS2/hBN/MoS2 heterostructures, while the quasi-particle bandgap remains unchanged.
Article
Chemistry, Physical
Jinjin Wang, Hong Shen, Riyi Yang, Kun Xie, Chao Zhang, Liangyao Chen, Kai-Ming Ho, Cai-Zhuang Wang, Songyou Wang
Summary: Interatomic potentials based on neural-network machine learning method have been widely studied for their ability to balance accuracy and efficiency. A neural-network potential for carbon was developed in this study, which accurately predicts various properties of carbon structures and offers a promising tool for fast and cost-effective atomistic simulations.
Article
Physics, Condensed Matter
Kun Xie, Chong Qiao, Hong Shen, Riyi Yang, Ming Xu, Chao Zhang, Yuxiang Zheng, Rongjun Zhang, Liangyao Chen, Kai-Ming Ho, Cai-Zhuang Wang, Songyou Wang
Summary: A deep neural network potential of Zr-Rh system is developed using machine learning, which improves the accuracy and efficiency of molecular dynamics simulations and lays a foundation for exploring the complex structures in amorphous Zr77Rh23.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Nanoscience & Nanotechnology
Rongchuan Gu, Meng Xu, Chong Qiao, Cai-Zhuang Wang, Kai-Ming Ho, Songyou Wang, Ming Xu, Xiangshui Miao
Summary: Arsenic doping affects the structure and dynamic properties of a-GeAsSe, resulting in higher stability and more disordered configuration. These research findings provide insights for the design and application of OTS materials.
SCRIPTA MATERIALIA
(2022)
Article
Physics, Applied
Chao Chen, Chong Qiao, Ming Xu, Xiangshui Miao
Summary: The dielectric properties of amorphous Ge8Sb2Te11 thin films were systematically investigated in this study. It was found that the static dielectric constant increased linearly with temperature, while showing little dependence on frequency. Moreover, the calculated bandgap was larger than that measured from optical absorption.
APPLIED PHYSICS LETTERS
(2022)
Article
Engineering, Environmental
Yumei Ren, Desheng Feng, Zhiming Yan, Zixu Sun, Zixuan Zhang, Dongwei Xu, Chong Qiao, Zhonghui Chen, Yu Jia, Seong Chan Jun, Shude Liu, Yusuke Yamauchi
Summary: This study develops an amorphous molybdenum oxide (a-MoO3_x) nanodots anchored on g-C3N4 as a highly active photocatalyst by integrating vacancy engineering and phase engineering. The Z-scheme a-MoO3_x/g-C3N4 heterostructure, with the high localized surface plasmon resonance (LSPR) effect and tunable electrical properties, exhibits broadband absorption and excited photo-generated electrons. The enhanced photocatalytic and photothermal performance is mainly attributed to the highly localized Anderson tail states of a-MoO3_x. Consequently, the a-MoO3_x/g-C3N4 heterostructure shows a photocurrent density of -36.5 mu A cm_2, which is about 2.7 and 4.1 times higher than that of pure g-C3N4 nanosheets (-13.5 mu A cm_2) and a-MoO3_x nanodots (-9 mu A cm_2), respectively.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Physics, Applied
Jie Gao, Xiaoyu Huang, Chong Qiao, Yu Jia
Summary: Compared with its crystal phase, amorphous Cu2Te is characterized by more Cu-Cu and Cu-Te bonds, forming hexagonal and icosahedral structures, respectively. This difference in bonding is attributed to the stronger bonding ability of Cu-Cu bonds and the multivalence of Te atoms.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Physics, Applied
Junbo He, Cheng Chen, Weiming Liu, Xudan Zhu, Yuxiang Zheng, Songyou Wang, Liangyao Chen, Rongjun Zhang
Summary: In this study, we enhanced the light absorption of layered PtSe2 by engineering the optical impedance and the attenuation of the PtSe2-based metal-insulator-metal absorber. For a monolayer PtSe2-based absorber, near-perfect absorption (99.95%) was achieved by compensating the impedance mismatch with a top patterned metal array, leading to 8.6 times enhancement of absorption in the visible spectra. Few-layer PtSe2-based absorbers showed broadband absorption, insensitive to incident angle and polarization, due to the modulation of the self-impedance of the PtSe2 layer. These findings improve the feasibility of PtSe2-based optoelectronic and photonic devices and provide insights for absorber design with hybrid 2D materials.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Meng Xu, Qundao Xu, Rongchuan Gu, Songyou Wang, Cai-Zhuang Wang, Kai-Ming Ho, Zhongrui Wang, Ming Xu, Xiangshui Miao
Summary: It is discovered that a large fraction of over-coordinated clusters fails to generate mid-gap states, which are probably caused by hypervalent bonding, a multi-centered covalent bond participated by delocalized lone-pair electrons. In practical applications, compatible dopants can be used to change the number of hypervalent bonds, thus controlling the number of mid-gap states and consequently the performance of PCM and OTS materials. These results reveal the origin of mid-gap states in chalcogenide glasses, enabling extensive control in the development of pioneering electrical switching materials.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Physics, Applied
Chong Qiao, Shengzhao Wang, Lanli Chen, Bin Liu, Shouyan Bai, Rongchuan Gu, Songyou Wang, Cai-Zhuang Wang, Kai-Ming Ho, Xiangshui Miao, Ming Xu
Summary: This study investigates the structure and electronic characteristics of amorphous GeS using ab initio molecular dynamics simulations. The results reveal that amorphous GeS is mainly composed of Ge-S bonds, with Ge- and S-centered clusters predominantly in the form of octahedral structures in liquid GeS. During the amorphization process, most Ge-centered clusters become highly coordinated octahedrons or tetrahedrons, while S-centered clusters gradually deviate from the octahedral structure. These structural features result in a high switching voltage in amorphous GeS.
APPLIED PHYSICS LETTERS
(2023)
Article
Nanoscience & Nanotechnology
Li Wu, Liang Yu, Xiyuan Dai, Fengyang Ma, Songyou Wang, Ming Lu, Jian Sun
Summary: A bulk defect-mediated absorption sub-bandgap all-Si photodetector with low dark current and high detectivity was developed. The introduction of passivating and blocking layers significantly reduced the dark current while achieving high specific detectivity. The optimized device demonstrated promising applications in low-light-level, NIR detection and imaging.
Article
Chemistry, Multidisciplinary
Jian Zhou, Fengyang Ma, Kai Chen, Wuyan Zhao, Riyi Yang, Chong Qiao, Hong Shen, Wan-Sheng Su, Ming Lu, Yuxiang Zheng, Rongjun Zhang, Liangyao Chen, Songyou Wang
Summary: Based on first principles calculations, this study investigates the optical properties of silicon quantum dots (Si-QDs) considering quantum size effect and surface effect. The results demonstrate significant differences in emission wavelength and intensity of Si-QD interface states connected by different ligands, with silicon-oxygen double bonds exhibiting the strongest emission. The study deepens the understanding of the photoluminescence mechanism of Si-QDs and provides a direction for enhancing the photoluminescence quantum efficiency of silicon nanocrystals and fabricating silicon-based photonic devices.
NANOSCALE ADVANCES
(2023)
Article
Chemistry, Physical
Hong Shen, Riyi Yang, Jian Zhou, Zhiyuan Yu, Ming Lu, Yuxiang Zheng, Rongjun Zhang, Liangyao Chen, Wan-Sheng Su, Songyou Wang
Summary: This study utilizes the particle swarm optimization algorithm to design direct-band Si-Ge alloys, and through calculations and simulations, it is found that these structures are stable in terms of dynamics, thermodynamics, and mechanics. They exhibit semiconductor behavior and show variations in carrier transportation and scattering processes. Three direct-band materials are identified, which have the potential to be used in high-efficiency emitters or solar cells.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
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)
