Article
Materials Science, Multidisciplinary
Mohamed Oussama Zouaghi, Youssef Arfaoui, Benoit Champagne
Summary: The electronic and optical properties of metallo-phthalocyanine derivatives were calculated using density functional theory. Results showed that changing the transition metal had little impact on the free energies of primary processes, adding carboxylic functions optimized injection, and adding fused phenyl rings increased light harvesting efficiency.
Article
Materials Science, Multidisciplinary
Nahuel Moreno Yalet, Pablo L. Dammig Quina, Victor A. Ranea
Summary: Density functional theory was used to study the properties of Ni8, Cu8, and Pd8 monometallic nanoclusters, as well as Cu2Pd6 and Cu6Pd2 bimetallic nanoclusters. The binding energies were calculated to be -3.202, -2.159, -2.105, -2.159, and -2.202 eV/atom, respectively. The formation of bimetallic CuPd nanoclusters was found to be more favorable than monometallic Cu8 and Pd8 nanoclusters. The stability of the nanoclusters depends on their composition, with Pd-dominated nanoclusters and Ni8 displaying magnetic moments, while Cu-dominated nanoclusters have null magnetic moments. The charge density differences and accumulation/depletion of charge were found to be similar in all nanoclusters, as well as in cations and anions.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Physics, Multidisciplinary
Razieh Beiranvand, Vahid Mehrabi
Summary: The electronic structure and optical properties of FeSe2 were studied using DFT, revealing that pyrite FeSe2 is a non-magnetic semiconductor while monolayer FeSe2 is metallic with excellent absorption properties. The strong hybridizations between Fe-d and Se-p orbitals play a crucial role in the transitions, with Fe-d orbitals being important in both interband and intraband transitions. Monolayer FeSe2 emerges as an ideal candidate for applications in photovoltaics, optoelectronics, and spintronics.
Article
Chemistry, Physical
Jun-Qi Li, Cai Cheng, Man-Yi Duan
Summary: The electronic and optical properties of 2D Bi2O2X (X = S, Se, Te) were systematically investigated, revealing that the lattice constants and band gaps of H-Bi2O2X and Z-Bi2O2X decrease with increasing number of layers. The number of layers can greatly change the band gap range of H-Bi2O2S, even allowing for an adjustment from blue light energy to infrared light energy. Additionally, the band gaps of different Bi2O2X materials respond differently to the application of compressive and tensile strain.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Zhonghai Lin, Jiayi Lei, Pingjian Wang, Xiaoxiao Zhang, Ling Xu, Mingyu Chen, Yunxin Kang, Guangfen Wei
Summary: In this study, the structural, electronic, and optical properties of CsPbI3 perovskite with tetragonal symmetry and its Br-doped structures were investigated using first-principles calculations. The substitution of Br- ions for I- ions in the crystal cell led to a decrease in crystal volume and improved structural stability. The electronic structures showed that the crystals are direct-bandgap semiconductors, with the bandgap increasing as the Br content increases. The optical properties indicated that the absorption coefficients increased with higher Br content, suggesting potential applications in the optoelectronics industry.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Biochemistry & Molecular Biology
Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali Khan, Mudasser Hussain, Asad Ullah, Aurangzeb Khan, Abed Alataway, Ahmed Z. Dewidar, Hosam O. Elansary, Kowiyou Yessoufou
Summary: This paper presents a first-principle computational investigation on the structural, optical, elastic, and electrical characteristics of gallium-based GaMF3 (M = Be and Ge) perovskite-type compounds. It is found that both GaBeF3 and GaGeF3 compounds are structurally stable, mechanically ductile, and mechanically stable. GaGeF3 behaves as a metal, while GaBeF3 is insulating in nature. The optical properties of these compounds show different characteristics, with strong absorption at high energies and transparency in GaGeF3 at low energies.
Article
Materials Science, Multidisciplinary
Tanjun Ahmed, Md Roknuzzaman, Aldina Sultana, Arpon Biswas, Md Safin Alam, Md Saiduzzaman, Khandaker Monower Hossain
Summary: This study employs density functional theory to investigate the physical properties of rare earth oxides CeMO3 (M = Co, Cu) and reveals the impact of metal substitution on their electronic band structure and optical properties. The research also indicates that CeCuO3 is more promising for thermal barrier coatings compared to CeCoO3.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
A. Vijay, R. D. Eithiraj
Summary: The present study analyzed the compound Li2ZnCl4 and concluded that it is a potential candidate for optoelectronic and thermoelectric devices based on first-principles calculations.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Biochemistry & Molecular Biology
Ife Fortunate Elegbeleye, Nnditshedzeni Eric Maluta, Rapela Regina Maphanga
Summary: This research used density functional theory to study the optical and electronic properties of three modeled TiO2 brookite clusters, showing absorption peaks around 200-400 nm and band gaps of 1.10, 2.31, and 1.37 eV for (TiO2)(5), (TiO2)(8), and (TiO2)(68) clusters respectively.
Article
Physics, Multidisciplinary
Aysenur Gencer
Summary: This study investigates the thermodynamic, mechanical, and dynamical stabilities of ASc(2)S(4) (A = Ca, Sr) compounds with AB(2)O(4)-type structure, as well as their semiconductor electronic properties and optical properties. The band gaps, orbital contributions, and optical properties including refractive indexes and absorption coefficients are detailed.
Article
Chemistry, Physical
Alireza Mostafaei, Mohaddeseh Abbasnejad
Summary: The electronic and optical properties of 2D M2CT2 MXene monolayer, a promising family of two dimensional materials, were investigated using density functional theory calculations. The studied materials exhibit semiconductor behavior with indirect bandgaps, and show high absorption in the visible and ultraviolet regions, indicating potential for optoelectronic device applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Nanoscience & Nanotechnology
Elaheh Mohebbi, Mir Masoud Seyyed Fakhrabadi
Summary: In this study, DPAG nanosheet's structural stability, electronic, optical, mechanical, and thermal properties were investigated using DFT calculations, showing it as a structurally stable two-dimensional semiconductor with very low thermal conductivity and orthotropic elastic behavior.
Article
Energy & Fuels
Karina Khan, Ushma Ahuja, Amit Soni, Jagrati Sahariya
Summary: This paper presents first principle investigations on the structural and optoelectronic properties of pure, n-type, p-type, and co-doped MgSiP2 chalcopyrite compounds. The results obtained from density functional theory calculations are consistent with previous experimental and theoretical data, confirming the accuracy of the computations. The electronic and optical responses of the compounds were analyzed, showing significant changes in energy band gap and absorption range, especially in the co-doped compound, suggesting their potential for photovoltaic applications.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Crystallography
Bohang Zhang, Gaihui Liu, Huihui Shi, Qiao Wu, Suqin Xue, Tingting Shao, Fuchun Zhang, Xinghui Liu
Summary: Based on density functional theory, theoretical models of lanthanide rare earth ion-doped α-Bi2MoO6 were constructed (Ln-BMO (Ln=Gd, Ho, Yb)). The influence of doped Ln3+ ions on the structures and properties of the system was analyzed through calculations of geometric structure, electronic structure, and optical properties. The results revealed that the substitution of smaller ionic radius Ln(3+) ions for Bi3+ ions caused a contraction of lattice parameters and improved charge conductivity and charge-separation ability through the formation of Ln-O ionic bond. Ln(3+) ions also introduced optical absorption bands, reducing reflection in the visible region and enhancing photocatalytic activity in the Gd3+-doped system.
Article
Materials Science, Multidisciplinary
Suqin Xue, Jing Ning, Bohang Zhang, Qiao Wu, Fuchun Zhang, Weibin Zhang
Summary: In this study, the electronic structural and optical properties of CdGeAs2 crystals were calculated. The results showed that CdGeAs2 is an optical crystal with a direct bandgap of 0.71 eV, strong absorption and reflection in the ultraviolet region, and strong transmittance in the infrared region. CdGeAs2 is considered to be an excellent optical material with potential applications in the middle and far infrared.
Article
Materials Science, Multidisciplinary
Li Liu, Jian-Tang Jiang, Xiang-Yuan Cui, Bo Zhang, Liang Zhen, Simon P. Ringer
Summary: The study investigates the correlation between precipitates evolution and mechanical properties of Al-Sc-Zr alloy with Er additions during isothermal ageing. Results show that Er additions significantly improve hardness by increasing the nucleation rate of Al-3(Er,Sc,Zr) precipitates, leading to a higher density of fine nanoparticles. First-principles calculations demonstrate energetically favored solute-solute interactions, rationalizing the observed precipitate structure and formation mechanism.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Nanoscience & Nanotechnology
Keita Nomoto, Xiang-Yuan Cui, Andrew Breen, Anna Ceguerra, Ivan Perez-Wurfl, Gavin Conibeer, Simon P. Ringer
Summary: Thermal annealing temperature has a significant effect on the growth and dopant distribution of Si nanocrystals. Raising the annealing temperature promotes the growth and increased phosphorus concentration of Si nanocrystals, but does not affect the incorporation of boron atoms. Boron atoms tend to locate at the interface between Si nanocrystals and the SiO2 matrix. Oxygen vacancies play a crucial role in regulating the growth and dopant distribution of Si nanocrystals.
Article
Multidisciplinary Sciences
Ying Liu, Xiangyuan Cui, Ranming Niu, Shujun Zhang, Xiaozhou Liao, Scott D. Moss, Peter Finkel, Magnus Garbrecht, Simon P. Ringer, Julie M. Cairney
Summary: High levels of plasticity and excellent elasticity were observed in a perovskite oxide material. The presence of oxygen vacancies played a crucial role in enabling the plastic deformation, which has significant implications for the design of plastic ceramic materials and flexoelectric-based nano-electromechanical systems.
NATURE COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Han Lin Mai, Xiang-Yuan Cui, Daniel Scheiber, Lorenz Romaner, Simon P. Ringer
Summary: This study investigates the segregation, co-segregation, and cohesion effects of various transition metals in ferritic-iron grain boundaries. The results demonstrate that different grain boundary characters affect not only the segregation behavior of transition metals, but also their effects on cohesion. The study also introduces a novel quantitative method for assessing the effects of segregated elements on interfacial cohesion and reveals significant variations in solute-solute interactions at grain boundaries compared to the bulk.
Article
Chemistry, Multidisciplinary
Yuhang Liang, Xiangyuan Cui, Feng Li, Catherine Stampfl, Simon P. Ringer, Jun Huang, Rongkun Zheng
Summary: This study reveals that hydrogen ions, rather than native point defects, act as the dominant nonradiative recombination centers in FAPbI(3) perovskite solar cells. It also suggests that moderate iodine synthesis conditions can suppress the formation of harmful hydrogen ions and improve device performance.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Energy & Fuels
Yuhang Liang, Xiangyuan Cui, Feng Li, Catherine Stampfl, Simon P. Ringer, Jun Huang, Rongkun Zheng
Summary: It is demonstrated that hydrogen impurities incorporated in all-inorganic perovskite CsPbI3 can act as efficient nonradiative recombination centers, contributing to a higher nonradiative efficiency loss compared to native deep defects. Additionally, it is proposed that iodine-moderate growth conditions can effectively reduce detrimental hydrogen ions.
Article
Chemistry, Physical
Yuhang Liang, Xiangyuan Cui, Feng Li, Catherine Stampfl, Simon P. Ringer, Jun Huang, Rongkun Zheng
Summary: Using first-principles calculations, it has been found that hydrogen impurities in CsSnI3, existing as hydrogen anions, are a significant cause for its high p-type character, leading to increased hole concentrations even under excess tin treatment.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Applied
Yuhang Liang, Xiangyuan Cui, Feng Li, Catherine Stampfl, Simon P. Ringer, Jun Huang, Rongkun Zheng
Summary: The research reveals that the poor performance of FASnI3 perovskite solar cells is attributed to high-density tin vacancies (VSn) capturing hydrogen to form nonradiative recombination centers. Controlling the hydrogen environment is crucial for developing efficient and non-toxic halide perovskite device applications.
PHYSICAL REVIEW APPLIED
(2022)
Article
Materials Science, Multidisciplinary
H. Wang, Q. Chao, X. Y. Cui, Z. B. Chen, A. J. Breen, M. Cabral, N. Haghdadi, Q. W. Huang, R. M. Niu, H. S. Chen, B. Lim, S. Primig, M. Brandt, W. Xu, S. P. Ringer, X. Z. Liao
Summary: An oxygen-rich FCC Ti phase was successfully engineered in a Ti-6Al-4V alloy via additive manufacturing. The presence of this FCC phase significantly increased the local yield strength without sacrificing ductility. Additive manufacturing holds great potential for microstructural design of titanium alloys.
Article
Materials Science, Multidisciplinary
Han Lin Mai, Xiang-Yuan Cui, Daniel Scheiber, Lorenz Romaner, Simon P. Ringer
Summary: This study investigates the segregation and co-segregation effects of phosphorus (P) and transition metal (TM) elements at grain boundaries (GBs) in steels. The findings reveal that while P alone is unlikely to cause intergranular fracture, its stronger segregation binding compared to TMs can explain its ubiquitous presence at GBs. The repulsive interactions and strong segregation binding of P deplete cohesion-enhancing solutes at general GBs and favor cohesion-lowering P-TM co-segregation combinations. These mechanisms contribute to P-induced temper embrittlement in alloyed steels and have significant implications for GB engineering.
Article
Materials Science, Multidisciplinary
Zizheng Song, Ranming Niu, Xiangyuan Cui, Elena V. Bobruk, Maxim Yu. Murashkin, Nariman A. Enikeev, Ji Gu, Min Song, Vijay Bhatia, Simon P. Ringer, Ruslan Z. Valiev, Xiaozhou Liao
Summary: Superplastic deformation of polycrystalline materials is usually achieved by diffusion-assisted grain boundary sliding at high temperatures. Recent research has shown that room-temperature superplasticity can be achieved in ultrafine-grained Al-Zn based alloys, but the underlying mechanism is still unclear. This study utilized in-situ tensile straining, electron microscopy characterization, and atomistic density functional theory simulation to reveal that the superplasticity at room temperature is achieved by grain boundary sliding and grain rotation, facilitated by the continuous diffusion of Zn. The diffusion of Zn atoms from grains to grain boundaries forms a Zn nanolayer, acting as a solid lubricant to lower the energy barrier of grain boundary sliding.
Article
Chemistry, Physical
Yuhang Liang, Xiangyuan Cui, Feng Li, Catherine Stampfl, Simon P. Ringer, Xudong Yang, Jun Huang, Rongkun Zheng
Summary: Oxygen ingression has been shown to decrease the carrier lifetime of Sn-based perovskites, and our calculations reveal that oxygen tends to form substitutional OI, which remarkably increases the recombination rate of native I vacancies (VI). This explains the observed decline of carrier lifetime in perovskites exposed to air. The enhanced carrier recombination is due to a smaller electron capture barrier of OI, resulting from lattice strengthening and suppressed structural relaxation upon electron capture. These insights offer a route to improve device performance in Sn-based perovskite optoelectronics operating in ambient air.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Multidisciplinary Sciences
Tingting Song, Zibin Chen, Xiangyuan Cui, Shenglu Lu, Hansheng Chen, Hao Wang, Tony Dong, Bailiang Qin, Kang Cheung Chan, Milan Brandt, Xiaozhou Liao, Simon P. P. Ringer, Ma Qian
Summary: This study demonstrates a series of titanium-oxygen-iron compositions with outstanding tensile properties, achieved through alloy design and additive manufacturing. These alloys, strengthened by the abundant elements of oxygen and iron, offer potential for diverse applications and the industrial-scale use of waste sponge titanium. Additionally, they have significant economic and environmental potential for reducing the carbon footprint of energy-intensive sponge titanium production.
Article
Chemistry, Multidisciplinary
Xiang Ding, Xiangyuan Cui, Li-Ting Tseng, Yiren Wang, Jiangtao Qu, Zengji Yue, Lina Sang, Wai Tung Lee, Xinwei Guan, Nina Bao, Ci Sathish, Xiaojiang Yu, Shibo Xi, Mark B. H. Breese, Rongkun Zheng, Xiaolin Wang, Lan Wang, Tom Wu, Jun Ding, Ajayan Vinu, Simon P. Ringer, Jiabao Yi
Summary: In this work, Ni/NiO nanocomposites were fabricated by depositing Ni and NiO thin layers alternately and annealing them at specific temperatures. It was found that the samples annealed at 473 K exhibited a significantly enhanced saturation magnetization exceeding 607 emu cm-3 at room temperature, surpassing that of pure Ni (480 emu cm-3). Material characterizations and density functional theory calculations confirmed that the NiO nanoclusters embedded in the Ni matrix were primarily responsible for the high magnetization, as they were ferromagnetically coupled with Ni.
Article
Chemistry, Physical
Yuhang Liang, Xiangyuan Cui, Feng Li, Catherine Stampfl, Simon P. Ringer, Rongkun Zheng
Summary: This study reveals the formation of atomic and molecular hydrogen interstitials in organic-inorganic hybrid perovskites and their impact on the performance of perovskite solar cells. It shows that atomic hydrogen interstitials serve as electrically active defects and can enhance ionic conductivity, leading to degradation in the solar cell performance. However, the detrimental effects of hydrogen can be mitigated by controlling the concentration through alloying or iodine addition.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
J. Zamora, T. Bautista, N. S. Portillo-Velez, A. Reyes-Montero, H. Pfeiffer, F. Sanchez-Ochoa, H. A. Lara-Garcia
Summary: Experimental and DFT studies were conducted on the structural, magnetic, and optical properties of RFeO3 perovskites. The perovskites exhibited an orthorhombic crystal structure and weak ferromagnetic behavior. They were confirmed to be semiconductors with a bandgap of approximately 2.1 eV.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xianxiang Lv, Jing Jin, Weiguang Yang
Summary: By depositing TiN and TiO2 surface layers on AlSi films, the electrochemical performance of silicon-based anodes can be significantly improved, suppressing volume expansion and promoting the formation of a stable SEI layer.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Sharafat Ali, Haider Ali, Syedul Hasnain Bakhtiar, Sajjad Ali, Muhammad Zahid, Ahmed Ismail, Pir Muhammad Ismail, Amir Zada, Imran Khan, Huahai Shen, Rizwan Ullah, Habib Khan, Mohamed Bououdina, Xiaoqiang Wu, Fazal Raziq, Liang Qiao
Summary: The construction and optimization of redox-heterojunctions using a bifunctional phosphate as an electron-bridge demonstrated significant improvements in photo catalytic activity, including enhanced dispersion, reduced interfacial migration resistance, and increased abundance of active-sites.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Ren-Ni Luan, Na Xu, Chao-Ran Li, Zhi-Jie Zhang, Yu-Sheng Zhang, Jun Nan, Shu-Tao Wang, Yong-Ming Chai, Bin Dong
Summary: Extensive research has revealed that oxygen evolution reaction (OER) in alkaline conditions involves dynamic surface restructuring. The development and design of sulfide/oxide pre-catalysts can reasonably adjust the composition and structure after surface reconstruction, which is crucial for OER. This study utilized a simple two-step hydrothermal method to achieve in situ S leaching and doping, inducing the composition change and structure reconstruction of CoFe oxides. The transformed FeOOH and CoOOH exhibited excellent OER activity and could be easily mass-produced using low-cost iron based materials and simple methods.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Jun'an Lai, Daofu Wu, Peng He, Kang An, Yijia Wang, Peng Feng, WeiWei Chen, Zixian Wang, Linfeng Guo, Xiaosheng Tang
Summary: Zero-dimensional organic-inorganic metal halides (OMHs) are gaining attention in the fabrication of light-emitting diodes due to their broad emission band and high photoluminescence quantum yield. This work synthesized a zero-dimensional organic tetraphenylphosphonium bismuth chloride (TBC) that showed efficient blue light emission, with the emission mechanism attributed to the transition of Bi3+ ions. White light-emitting diodes (WLEDs) were fabricated using TBC, along with green-emitting and red-emitting single crystals, achieving single-component white emissions. These findings demonstrate the different emission mechanism of ns2 ions-based OMHs and highlight the potential of bismuth-based OMHs in WLEDs applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xuewei Liang, Yunhai Su, Taisen Yang, Zhiyong Dai, Yingdi Wang, Xingping Yong
Summary: The revolutionary design concept of high-entropy alloys has brought new opportunities and challenges to the development of advanced metal materials. In this work, AlCrCuFe2NiTix high-entropy flux cored wires were prepared by combining the design idea of a high-entropy alloy with the characteristics of flux cored wire. AlCr-CuFe2NiTix high-entropy surfacing alloys were prepared using gas metal arc welding technology. The wear properties of the alloys were analyzed, and the phase composition, microstructure, strengthening mechanism, and wear mechanism were discussed. The results show that the alloys exhibit a dendritic microstructure with BCC/B2 + FCC phases. Increasing Ti content leads to the precipitation of Laves phase. The alloys show improved microhardness and wear resistance due to the precipitation of coherent B2 and Laves phases. However, excessive Ti addition results in the increase of Laves phase and reduced wear resistance of the alloys.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
M. Vadivel, M. Senthil Pandian, P. Ramasamy, Qiang Jing, Bo Liu
Summary: This work presents the enhanced photocatalytic and electrochemical performance of g-C3N4 assisted PAA on CoFe2O4 ternary nanocomposites. The incorporation of PAA and g-C3N4 improves the separation efficiency of photogenerated charge carriers, resulting in superior photocatalytic degradation and high specific capacitance values.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Vibhu T. Sivanandan, Ramany Revathy, Arun S. Prasad
Summary: In this study, pure and doped cobalt ferrite nanoparticles were prepared using the sol-gel auto-combustion method with the aid of lemon juice as eco-fuel. The crystal structure, lattice parameter, crystallite size, microstrain, optical parameters, and room temperature magnetic properties of the samples were analyzed. The effect of doping on the magnetic properties was also investigated.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Qing Guo, Bowen Zhang, Benzhe Sun, Yang Qi
Summary: This study prepared ZnO films with various nonpolar preferred orientations using conventional chemical bath deposition method and characterized their growth process and mechanism. It was found that the type and concentration of nitrate could control the preferred orientation and surface roughness of ZnO films. Additionally, ZnO films with different preferred orientations exhibited different optical properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Chong Zhang, Yan Liu, Zhaoyan Wang, Hang Yang
Summary: In this study, six bimetallic FeCo particles were synthesized via the hydrothermal method at different Fe:Co ratios. The Fe:Co ratio not only modulates the composition of the particles but also influences their structure and magnetic properties. The FeCo alloys showed a transformation from an Fe-based structure to a Co-based structure with increasing Co content. The Fe:Co ratio of 1:1 and 3:1 resulted in particles with the highest and lowest saturation magnetization, respectively.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Jianning Zhang, Jing Li, Yiren Wang, Xiaodong Mao, Yong Jiang
Summary: We conducted a study on the formation of ultra-fine Y-Ti-Ta-O nano-oxides in Ta+B micro-alloyed 13CrWTi-ODS alloys using electron microscopy and first-principles calculations. The Y-Ti-Ta-O nano-oxides were found to be mainly Y2(Ti,Ta)2O7, with an average size of 7 nm and a number density of 6.8 x 1023 m-3. Excess boron was found to enhance the adhesion of some low-sigma grain boundaries but weaken the Fe/Y2Ti2O7 interface, while excess tantalum enhanced the Fe/Y2Ti2O7 interface but caused serious degradation of grain boundaries.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Yirong Fang, Pei Cheng, Hang Yuan, Hao Zhao, Lishu Zhang
Summary: A new composite system of nitrogen-doped reduced graphene oxide and black phosphorus quantum dots has been developed for tumor therapy, showing improved electrochemical properties and stability. The system generates hydrogen peroxide and hydroxyl radical to effectively kill tumor cells.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xiufang Qin, Yuanli Ma, Hui Zhang, Ting Zhang, Fang Wang, Xiaohong Xu
Summary: The structure and magnetism of cobalt ferrites after Mn2+-Tb3+ co-doping were studied. Co-doped samples exhibited cubic spinel structure and spherical shape of ferrite nanoparticles. The redistribution of Co2+ and Fe3+ ions between octahedral and tetrahedral sites was observed due to Mn2+-Tb3+ co-doping. The coercivity and magnetization saturation of co-doped samples were significantly improved, leading to a maximum energy product that is 190% higher than that of the un-doped sample.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Ho Yeon Lee, Wonjong Yu, Yoon Ho Lee
Summary: Recently, there has been an increasing interest in developing ultra-fine nanostructured electrodes with extensive reaction areas to enhance the performance and low-temperature operation of solid oxide fuel cells. The use of a refined approach involving co-sputtering metal alloys and oxide targets has demonstrated the feasibility of nano-columnar structures in perovskite-based electrodes, expanding the temperature range of thin film electrodes. This study systematically examines the effects of chamber pressure control in the co-sputtering process and identifies the intricate relationship between sputtering pressure and film structure. By fine-tuning the columnar growth in the electrode, significant improvements in performance and thermo-mechanical properties were achieved, resulting in high-performance all-sputtered solid oxide fuel cells.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Qianyun Bai, Xiaoxiao Yan, Da Liu, Kang Xiang, Xin Tu, Yanhui Guo, Renbing Wu
Summary: This study proposes a simple method to develop a non-precious transition metal-based electrocatalyst with high catalytic activity and robustness for the hydrogen evolution reaction. The as-synthesized electrode exhibits a low overpotential and high current density, indicating its potential in energy conversion.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
