Article
Thermodynamics
Enlang Feng, Kailin Huang, Jiang Wang, Fangyu Gan, Qingrong Yao, Zhao Lu, Qingkai Yang, Zhimao Lu, Zongning Chen, Caimin Huang, Qianxin Long, Huaiying Zhou, Liying Luo
Summary: The phase equilibria of the La-Fe-Si system were investigated using a combination of experimental and thermodynamic modeling methods. The experimental results and literature reports were utilized to optimize the thermodynamic model parameters, and the calculated data were in good agreement with the experimental data.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2023)
Article
Thermodynamics
Hao Wu, Changrong Li, Cuiping Guo, Zhenmin Du
Summary: This paper thermodynamically assessed the Cr-Mo-Si ternary system using the CALPHAD method and optimized the parameters of the thermodynamic descriptions of its phases. The calculated results are in good agreement with the experimental investigations and finely describe the experimental equilibria of the system.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2023)
Article
Materials Science, Ceramics
Seungjoo Baek, In-Ho Jung
Summary: The phase diagram of the Y2O3-YF3 system up to 1973K was experimentally determined and confirmed using classical equilibration/quenching method and differential thermal analysis. The thermodynamic modeling of the system was done using CALPHAD method. The calculated metastable solubilities of YF3 in Y2O3 during plasma etching process were also presented.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2022)
Article
Chemistry, Physical
M. Ilatovskaia, O. Fabrichnaya
Summary: Phase relations in the Al2O3-MnOx system were investigated, showing that Al2MnO4 melts by peritectic reaction at 2000 K. A new thermodynamic description of the Al-Mn-O system was derived using experimental data and thermodynamic parameters were evaluated to describe experimental data in the entire compositional range.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Ceramics
Yuan Tian, Xin Long, Changwei Shao, Yingde Wang
Summary: High-temperature oxidation resistance is crucial for Si-C-B-N ceramic fibers in reinforcing ceramic matrix composites. However, there have been limited studies on the high-temperature oxidation behavior of Si-C-B-N fibers, hindering their further applications. This study examined the high-temperature oxidation process of Si-C-B-N ceramic fibers in air at temperatures ranging from 1000 to 1500 degrees Celsius. The findings provide valuable insights for the practical use of Si-C-B-N fibers in harsh environments.
CERAMICS INTERNATIONAL
(2023)
Article
Materials Science, Ceramics
Simon Guene-Girard, Veronique Jubera, Francois Weill, Jerome Roger, Alexandre Fargues, Jean-Marc Heintz
Summary: The study showed that silicon increases the densification rate and grain growth of Y3NbO7 powders during natural sintering, but also leads to the formation of a secondary silicate phase. This secondary phase results from the segregation of silicon and can be mapped using electron microscopy and microluminescence. Thermodynamic calculations and phase diagrams were used to interpret the experimental results of the sintering process.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2021)
Article
Materials Science, Ceramics
Jaesung Lee, Sun Yong Kwon, In-Ho Jung
Summary: The phase diagram of the Na2O-ZrO2 system was experimentally investigated, revealing the general feature and eutectic reaction between Na2ZrO3 and ZrO2 above 1773 K. Cubic-ZrO2 was stabilized by the dissolution of Na2O, with a maximum solubility of 7.1 mol % Na2O at 1883 +/- 3 K. The system was thermodynamically optimized using the CALculation of PHAse Diagram (CALPHAD) method and a consistent set of the Gibbs energy functions for all phases in the binary system was prepared.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2021)
Article
Chemistry, Physical
Dandan Huang, Rumo Han, Yao Wang, Tianfan Ye
Summary: The Cu-Te binary system, particularly the Cu2Te superionic conductor, has attracted significant interest in thermoelectric applications. Experimental and thermodynamic modeling techniques were used to investigate phase equilibria, with 16 crucial alloys analyzed to confirm phase relations including polymorphic transitions in Cu2Te, Cu4Te3 and CuTe. A thermodynamic optimization was conducted, resulting in a set of self-consistent thermodynamic parameters that align well with experimental data.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Thermodynamics
Liying Wu, Yong Du, Milena Premovic, Biao Hu, Huaqing Zhang, Jianchuan Wang, Yuling Liu
Summary: This study conducted thermodynamic optimizations for the As-Si, As-Sn, and As-Ge binary systems using the CALPHAD approach, along with obtaining self-consistent thermodynamic parameters for each system through Thermo-Calc software. The calculated results showed good agreement with experimental data, particularly in terms of intermetallic compounds' enthalpies of formation.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2021)
Article
Metallurgy & Metallurgical Engineering
Y. Jiang, F. Li, S-R Li, K. Xu, L-L Chen, X-Z Deng, Y-Y Huang, K. Chang
Summary: This study investigated the thermodynamics of the Fe-Nb-Si ternary system using the CALPHAD approach and ab initio calculations, aiming to understand the effect of Fe addition on the high-temperature mechanical properties of Nb-Si alloys. A self-consistent thermodynamic description of the Fe-Nb-Si system was obtained, and key isothermal sections and liquidus projection were presented, showing good agreement with available experimental data.
JOURNAL OF MINING AND METALLURGY SECTION B-METALLURGY
(2021)
Article
Materials Science, Multidisciplinary
M. de Nicolas, L. Pereira, M. Penoy, C. Bertalan, R. Useldinger, L. Llanes, E. Gordo
Summary: In this investigation, Ti(C,N)-FeNiCr systems were designed using Thermo-Calc software. Various carbon additions were employed to study the phase diagram and the effect of carbon in the sintered samples. The simulation approach was validated through DTA and HT-XRD, showing good agreement with XRD phases except for the precipitation of secondary carbides. Additionally, variations in carbon content were found to directly impact the microstructural homogenization of the final specimens.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Chuan Mo, Wenlin Mo, Baixue Bian, Peng Zhou, Yong Du, Tao Fa, Xiaolin Wang
Summary: The U-Ti binary system was investigated to determine phase equilibria, reaction temperatures, and composition using experimental measurements and thermodynamic modeling. By considering experimental findings and literature data, self-consistent thermodynamic parameters were obtained that were in good agreement with experimental results.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Jieqiong Hu, Ming Xie, Yongtai Chen, Jiheng Fang, Youcai Yang
Summary: This study assesses the Au-Pt-Ni system using the CALPHAD method, optimizing the thermodynamic description of the Pt-Ni system and determining the enthalpies of formation of ordered structures through first principles calculations. By considering solid solubility between Au, Pt, and Ni, a four-sublattice model is used to describe the order-disorder transition in the Au-Pt-Ni system, with satisfactory reproduction of the transition in the ternary system based on the proposed optimized model parameters.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Lifang Yan, Yingbiao Peng, Tao Li, Lianwu Yan, Shiwen He, Tao Xu
Summary: The alloying elements Ta and Sn enhance the stability of the beta-bcc phase and improve the shape-memory property of Ti-based biomedical alloys. The thermodynamic assessment of the Ti-Ta-Sn system provides a reliable description for the development of Ti-based alloys, guiding the establishment of a multi-component thermodynamic database.
Article
Chemistry, Multidisciplinary
Seema, Gyanender Kumar, Arun Sharma, Sanjay Kashyap, Zaidi Beddiaf, Chander Shekhar
Summary: The study utilized the CALPHAD method to calculate phase transformations in the Al-Si system at the nanoscale, revealing that with decreasing particle diameter, the eutectic temperature, composition, and melting temperature of the Al-Si system decrease. The liquidus and solidus boundaries of the Al-Si phase diagram also shift towards lower temperatures.
JOURNAL OF NANOPARTICLE RESEARCH
(2021)
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)