Article
Materials Science, Ceramics
Magdalena Krupska-Klimczak, Irena Jankowska-Sumara, Sylwia Sowa
Summary: The electrocaloric properties of commercially modified Pb(Zr,Ti)O-3- (PZT)-based soft and hard ceramics were investigated. Both positive and negative electrocaloric temperature change were observed in all ceramics. The negative electrocaloric effect was related to the phase transition in PZT ceramics, while the positive effect was observed in both soft and hard ceramics.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Physical
Changhong Yang, Chao Feng, Panpan Lv, Jin Qian, Yajie Han, Xiujuan Lin, Shifeng Huang, Xin Cheng, Zhenxiang Cheng
Summary: In this study, the coexistence of positive and negative electrocaloric effects was achieved in a lead-free ferroelectric film, resulting in a significant total temperature change. Oxygen vacancy-related defect dipoles played a critical role in the negative electrocaloric effect at lower temperatures, while phase transition was responsible for the positive effect at higher temperatures. The film demonstrated high electrocaloric strength and a large temperature change.
Article
Physics, Applied
Xin Chen, Siqi Li, Xiaodong Jian, Yusra Hambal, Sheng-Guo Lu, Vladimir V. Shvartsman, Doru C. Lupascu, Q. M. Zhang
Summary: The electrocaloric effect (ECE) in dielectrics is characterized by isothermal entropy change and adiabatic temperature change induced by external electric fields. The Maxwell relation provides a convenient way to deduce the ECE from polarization data in ferroelectrics. The indirect method can result in significantly different ECE values compared to direct measurements in practical ferroelectric materials.
APPLIED PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Mankang Zhu, Xiaofen Yan, Qiumei Wei, Mupeng Zheng, Yudong Hou, Xiaoxing Ke, Yang Bai
Summary: A new tetragonal ceramic structure was designed by adding BMT, achieving a large electrocaloric effect and a high ΔT/ΔE value. The high electrocaloric effect is attributed to the coexisting P4bm and P4mm symmetries in the microstructure of the sample.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Kangjie Chu, Yingwei Li, Xiaomei Wang, Zhijun Wu, Qi Peng, Jiangyu Li, Long-Qing Chen, Fuzeng Ren, Qingping Sun
Summary: In this study, it is discovered that BaTiO3 (BT) micropillars exhibit size-dependent superelasticity and possess large hysteresis and super-durability, being able to sustain over 108 superelastic cycles without functional degradation and structural failure. The super-durability is attributed to the small ferroelastic switching stress, moderate mismatch stress between different ferroelectric variants, and stress relaxation by the high surface area of the small volume BT pillar. These findings not only have potential applications in microdampers, but also provide significant insight into developing superelastic materials with enhanced durability.
Article
Nanoscience & Nanotechnology
Yang Li, Wei Lin, Bo Yang, Fei Guo, Shifeng Zhao
Summary: In this study, the electrocaloric effect of Bi5Ti3AlO15 material was investigated, and a strategy to extend the temperature region of the effect was proposed. By slowing down and freezing the relaxation dynamics, and studying the evolution of nanodomains, a negative electrocaloric effect was achieved over an ultra-wide temperature range. These research findings are of great significance for refrigeration applications.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Nanoscience & Nanotechnology
Xian-Xiong Huang, Tian-Fu Zhang, Rong-Zhen Gao, Hou-Bing Huang, Peng-Zu Ge, Hui Tang, Xin-Gui Tang
Summary: In this study, a PbHfO3 antiferroelectric (PHO AFE) film was fabricated by a sol-gel method, which exhibited a high temperature change and acceptable electrocaloric strength, making it a promising material for next-generation solid-state refrigeration in integrated circuit cooling. Furthermore, a modified Ginzburg-Landau-Devonshire free-energy theory was adopted to understand the underlying physical mechanism for positive and negative electrocaloric effects in the PHO AFE film.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Junjie Li, Hong-Hui Wu, Jianting Li, Xiaopo Su, Ruowei Yin, Shiqiang Qin, Dong Guo, Yanjing Su, Lijie Qiao, Turab Lookman, Yang Bai
Summary: The study presents a complex perovskite antiferroelectric material, PbMg0.5W0.5O3, with giant positive and negative electrocaloric effects near room temperature, suitable for refrigeration applications. This material exhibits large enthalpy change and symmetric peaks of ΔT at 36 degrees Celsius, showing potential for improved cooling efficiency and practical applications.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Crystallography
Vladimir A. Stephanovich, Christian Rodenbuecher, Michal Pilch, Jacek Szade, Andrzej Molak, Gustav Bihlmayer, Krzysztof Szot
Summary: We study the self-polarization phenomenon in single, electroded PbTiO3 crystals, where surface layers with a modified perovskite structure near the electrodes generate a built-in electric polarization. The self-polarization effect is attributed to the occurrence of a built-in electric field resulting from the formation of Pb-O planes within the surface layer. Experimental findings are described using a combination of phenomenological and ab initio models, taking into account the actual atomic structure at the bulk ferroelectric-surface layer-electrode interface.
Article
Physics, Applied
A. P. Moina
Summary: Using a previously developed model, the study explores the electrocaloric effect (ECE) in antiferroelectric crystals of squaric acid, which undergoes a two-stage process with an intermediate ferrielectric phase during low-temperature polarization reorientation induced by an external electric field. The T-E landscape of the model entropy is analyzed. The ECE is found to be negative in the antiferroelectric phase, positive at low fields in the ferrielectric phase, and positive at all temperatures and fields in the ferroelectric phase. A negative EC temperature shift ΔT of approximately -2.7 K at 200 kV/cm is predicted. The supercritical behavior of the Gruneisen parameter in the crossover region between two bicritical end points is also studied.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Hong Tao, Jie Yin, Lin Zhao, Bo Wu, Jian Ma, Daji Ergu, Jiagang Wu
Summary: By studying sodium niobate ceramics, it was found that an electrocaloric effect can be formed at the tetragonal-cubic phase boundary. The difference in the positive and negative temperature changes in the indirect and direct characterization methods is due to different mechanisms.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Pablo Vales-Castro, Romain Faye, Miquel Vellvehi, Youri Nouchokgwe, Xavier Perpina, J. M. Caicedo, Xavier Jorda, Krystian Roleder, Dariusz Kajewski, Amador Perez-Tomas, Emmanuel Defay, Gustau Catalan
Summary: The electrocaloric response of PbZrO3 was studied near its antiferroelectric-paraelectric phase transition, revealing large electrocooling and electroheating effects associated with antiferroelectric-ferroelectric switching.
Article
Materials Science, Ceramics
Qiumei Wei, Lovro Fulanovic, Kodumudi Venkataraman Lalitha, Mupeng Zheng, Yudong Hou, Mankang Zhu, Linjing Liu, Yunfei Chang, Rui Xue
Summary: Innovative cooling technologies are crucial for system design in many industries. This study explores the use of lead-free (Na1/2Bi1/2)(0.80)Sr-0.20(Zn1/3Nb2/3)(x)Ti1-xO3 ceramics, which exhibit a large electrocaloric effect (ECE) and an extended working temperature range. The excellent ECE performance is attributed to the evolution of polar nanoregions. This material shows promise for solid-state refrigeration systems with a broad range of operating temperatures.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Acoustics
Ivan A. Starkov, Alexander S. Anokhin, Alexander S. Starkov
Summary: This study focuses on solving the heat equation to describe the electrocaloric effect in a ferroelectric layer and investigates the impact of pulse shape and frequency on heat flux and thermodynamic efficiency. The efficiency characteristics of rectangular and sinusoidal pulses at different frequencies vary significantly, with the maximum efficiency achieved by a sinusoidal pulse at 77.6 mHz being 0.74. The proposed new approach allows for improved cooling system optimization, and the concept of using changes in Biot number over time to model a heat switch is introduced.
IEEE TRANSACTIONS ON ULTRASONICS FERROELECTRICS AND FREQUENCY CONTROL
(2021)
Article
Energy & Fuels
Cheng Huang, Xiaojun Wang, Jinbo Zhao
Summary: This study investigates the giant electrocaloric effect (ECE) in PbTiO3 (PTO) ferroelectric solids with different types of electric inclusions (air, silicone oil, and water) under applied electric fields, using phase-field simulation. The results show that ferroelectric materials containing water inclusion achieve an unusually high negative ECE (-9.30 K) and a large electrocaloric (EC) strength (0.237 KmMV-1) near room temperature. These findings indicate that electric inclusions generate high electrostatic energy under electric loads to break through the energy barrier and play an important role in the ECE.
FRONTIERS IN ENERGY RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Junheng Gao, Suihe Jiang, Haitao Zhao, Yuhe Huang, Huairuo Zhang, Shuize Wang, Guilin Wu, Yuan Wu, Honghui Wu, Albert Davydov, William Mark Rainforth, Zhaoping Lu, Xinping Mao
Summary: By massive nano-precipitation, the grain sizes of a near medium Mn austenitic steel were successfully refined, leading to a transition of deformation mechanism and achieving a unique combination of high strength and large elongation.
Article
Materials Science, Multidisciplinary
Xiaocan Wen, Hailong Huang, Honghui Wu, Meisa Zhou, Yeqiang Bu, Xiaoyuan Yuan, Suihe Jiang, Hui Wang, Xiongjun Liu, Hongtao Wang, Jiabin Liu, Yuan Wu, Zhaoping Lu
Summary: Alloys with a hexagonal close-packed (HCP) lattice often suffer from intrinsic brittleness due to their insufficient number of slip systems. However, this paper demonstrates that HCP Hf-Zr-Ti medium entropy alloys (MEAs) with a higher content of Hf achieve remarkable tensile ductility. The addition of Hf increases the stacking fault energy and promotes the source of pyramidal dislocations, resulting in increased tensile ductility. These findings not only provide new insights into the deformation of HCP alloys but also offer a basis for developing novel HCP complex alloys with optimized properties.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Yimian Chen, Shuize Wang, Jie Xiong, Guilin Wu, Junheng Gao, Yuan Wu, Guoqiang Ma, Hong-Hui Wu, Xinping Mao
Summary: In this study, CIT prediction models for low-alloy steel were developed using machine learning algorithms, based on collected CIT data. Three feature construction strategies were proposed and compared. The results showed that the strategy combining alloy composition, heat treatment parameters, and physical features performed the best.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Review
Materials Science, Multidisciplinary
Guangfei Pan, Feiyang Wang, Chunlei Shang, Honghui Wu, Guilin Wu, Junheng Gao, Shuize Wang, Zhijun Gao, Xiaoye Zhou, Xinping Mao
Summary: With the rapid development of artificial intelligence technology and increasing material data, machine learning is becoming a mainstream paradigm in materials science. Machine learning methods are good at discovering correlations between numerous data points and provide a new perspective for the research and development of novel materials. This review discusses the application of machine learning in optimizing composition, structure, processing, and performance of steel materials, as well as its potential in material composition design and defect detection.
INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS
(2023)
Article
Metallurgy & Metallurgical Engineering
Xiao-ya Huang, Biao Zhang, Qiang Tian, Hong-hui Wu, Bin Gan, Zhong-nan Bi, Wei-hua Xue, Asad Ullah, Hao Wang
Summary: Time-temperature-transformation (TTT) diagram plays a critical role in designing appropriate heat treatment process for steels. Predicting TTT diagrams accurately and rapidly is of great practical importance to save time and cost. In this study, machine learning methods were employed to predict TTT diagrams for carbon and low-alloy steels, and the results showed that Bagging and BP network models were the optimal models for predicting different types of phase transformations. The ML framework composed of these models demonstrated superior performance compared to the commercial software JMatPro in predicting testing samples.
JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL
(2023)
Article
Chemistry, Physical
Guoqiang Ma, Yimian Chen, Shuize Wang, Honghui Wu, Junheng Gao, Guilin Wu, Xinping Mao
Summary: Hot-stamping steel is a high-strength steel used in key safety components of vehicles. It can be produced using traditional or compact strip production (CSP) processes. The microstructure, mechanical properties, and corrosion behavior of hot-stamping steel produced by these processes were compared. The CSP process resulted in a slightly better corrosion resistance due to smaller inclusion size and distribution density, reducing the number of corrosion sites.
Review
Chemistry, Physical
Chunlei Shang, Honghui Wu, Guangfei Pan, Jiaqi Zhu, Shuize Wang, Guilin Wu, Junheng Gao, Zhiyuan Liu, Ruidi Li, Xinping Mao
Summary: Different from traditional techniques, additively manufactured metallic products have unique microstructures and superior performance due to distinct solidification thermal histories and phase transformation processes. This review summarizes commonly used additive manufacturing techniques in steel-based alloys, and discusses typical microstructures produced by metal additive manufacturing technologies with different components and processes, such as porosity, dislocation cells, dendrite structures, residual stress, and element segregation. The characteristic microstructures can significantly influence the properties of additively manufactured products, highlighting the importance of tuning components and additive manufacturing process parameters to achieve desired microstructures. Finally, future development and prospects of additive manufacturing technology in steel are discussed.
Review
Chemistry, Physical
Zhuo Cheng, Mengjie Gao, Jinyue Liu, Shuize Wang, Guilin Wu, Junheng Gao, Honghui Wu, Xinping Mao
Summary: This review provides a systematic study of the relationship between multi-scale microstructural tailoring and the mechanical behavior and other service performance of high-strength press-hardened steels (PHS). Traditional Mn-B steels and novel PHS are categorized into different strategies to enhance their properties. The addition of microalloying elements in traditional Mn-B steels refines the microstructure of PHS, resulting in improved mechanical properties and hydrogen embrittlement resistance. On the other hand, novel PHS with innovative thermomechanical processing obtains a multi-phase structure and superior mechanical properties compared to traditional Mn-B steels, while also affecting oxidation resistance.
Article
Materials Science, Multidisciplinary
Zhijun Gao, Guangfei Pan, Shuize Wang, Yu Song, Honghui Wu, Xinping Mao
Summary: The fatigue behavior of titanium microalloyed beam steels was investigated through high cycle fatigue testing and fatigue crack growth rate testing. The impact of magnesium addition on the fatigue behavior of titanium microalloyed beam steel was systematically analyzed. The results showed that the addition of magnesium can effectively modify the inclusions and improve the fatigue resistance of the steel. The findings are crucial for optimizing the fatigue properties of titanium microalloyed steel and advancing the development of automobile beam steel with excellent fatigue properties.
Article
Crystallography
Guoqiang Ma, Yimian Chen, Guilin Wu, Shuize Wang, Tianyi Li, Wenyue Liu, Honghui Wu, Junheng Gao, Haitao Zhao, Chaolei Zhang, Xinping Mao
Summary: This study investigates the effects of microalloying and cooling rate on the microstructure, precipitation behavior, and strengthening mechanisms of X80-grade pipeline steel modified with Nb and Nb-V. The results show that the strength of quenched steels is higher than that of air-cooled steels, and the increase in strength is more pronounced with the addition of Nb-V. Additionally, the Nb-V addition promotes the formation of lath structures, and the calculated yield stress of the steels is in good agreement with the measured values.
Review
Materials Science, Multidisciplinary
Kaiyang Wang, Shaojie Lv, Honghui Wu, Guilin Wu, Shuize Wang, Junheng Gao, Jiaming Zhu, Xusheng Yang, Xinping Mao
Summary: This review summarizes the recent progress in using phase-field simulation to study the effects of alloy composition and casting process parameters on the solidification structure of metals. The effects of several typical elements and process parameters, including carbon, boron, silicon, cooling rate, pulling speed, scanning speed, anisotropy, and gravity, on the solidification structure are discussed. The future prospects of phase-field simulation and its widespread applications in simulating microstructures during solidification are also addressed.
INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Xiaoyuan Yuan, Yuan Wu, Meisa Zhou, Xiongjun Liu, Hui Wang, Suihe Jiang, Xiaobin Zhang, Honghui Wu, Xiaochun Liu, Zipan Chen, Xiangqi Xu, Zhaoping Lu
Summary: In this study, it was discovered that the mechanical properties of TiZrHfNb high-entropy alloys can greatly vary with the impurity content in the samples, even when using high-purity raw materials. Oxygen impurity mainly increases the yield stress through strong interstitial hardening, while the deterioration of ductility is closely associated with the content of metalloid elements B, C, and Si. The analysis revealed that these metalloid elements tend to segregate at grain boundaries and enhance the aggregation of Zr and Ti, leading to grain boundary embrittlement and brittle fracture. This study demonstrates the importance of strict control over impurity contents in refractory high-entropy alloys during production to improve their mechanical performance stability.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
B. C. Zhou, S. F. Liu, H. H. Wu, J. H. Luan, J. M. Guo, T. Yang, Z. B. Jiao
Summary: The effects of Ni and Al contents and ratios on the precipitation, mechanical properties, and deformation behavior of NiAl-strengthened steels were systematically studied. The results show that increasing Ni and Al contents promotes the formation of discontinuous precipitation. The steels with different Ni and Al contents and ratios exhibit high tensile strengths but significantly different ductilities and fracture behaviors. The size of precipitates affects the work hardening capability, with small precipitates enhancing and large precipitates reducing it. Increasing the Ni/Al ratio improves the ductility and fracture behavior of the steels.
MATERIALS & DESIGN
(2023)
Article
Nanoscience & Nanotechnology
Jun Lu, Shuize Wang, Hao Yu, Guilin Wu, Junheng Gao, Honghui Wu, Haitao Zhao, Chaolei Zhang, Xinping Mao
Summary: The relationship between microstructural evolution and strengthening mechanisms in a vanadium micro-alloyed HSLA martensitic steel was systematically investigated. Precipitation and dislocation strengthening were found to be the main factors causing strength evolution with different isothermal holding time at 600 degrees C. The precipitation strengthening effect of solution quenching specimens was higher than that of isothermal annealing specimens because of its finer particle size and higher volume fraction of the MC precipitates.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2023)
Article
Materials Science, Multidisciplinary
Shuai Xu, Rui Cao, Junheng Gao, Yu Zhang, Haitao Zhao, Shuize Wang, Yuhe Huang, Guilin Wu, Honghui Wu, Chaolei Zhang, Xinping Mao
Summary: In this study, the microstructures and mechanical properties of interphase precipitation strengthening micro-alloyed steels were investigated. The addition of Cr was found to increase the yield strength without significant decrease of ductility. Thermodynamics analysis revealed that the addition of Cr led to grain refinement and decrease of sheet spacing of nanoprecipitates. Calculations showed that the decrease of interphase-precipitated carbides sheet spacing and the refinement of grain size were responsible for the strength enhancement of Cr microalloyed steel.
MATERIALS CHARACTERIZATION
(2024)
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)
