Article
Materials Science, Multidisciplinary
J. Zhao, Y. C. Jiang, L. Sun, H. R. Gong, X. Gong
Summary: The first-principles calculations showed that Cr and Mo have a negligible effect on BCC Fe, while Pb and Bi considerably reduce its ductility and surface energy, leading to brittleness. This decrease in surface energy is much more pronounced than the decrease in unstable stacking fault energy, which contributes to the observed brittleness of Fe47Pb and Fe47Bi.
Article
Materials Science, Multidisciplinary
Xiongying Cheng, Yuan Yuan, Tao Chen, Zebang Zheng, Lifeng Ma, Bin Jiang, Aitao Tang, Fusheng Pan
Summary: In this study, the GSF energies of different slip systems in Mg-Sn primary phase were investigated using first-principles calculations, with consideration of twenty-one third elements. The effects of alloying elements on stacking fault energy and plastic formability parameters were analyzed, providing guidance for the design of high-performance multi-elements-alloying Mg alloys.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Xin Yao, Yong Mao, Ya-Fang Guo
Summary: In this study, the alloying effect on the elastic properties, stacking fault energy, yield behavior and ductility of L1(2)-Pt3Hf was investigated using first-principles methods. It was found that certain alloying elements can improve the ductility and mechanical properties of the alloy.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Xing Feng, Linggang Zhu, Jian Zhou, Zhimei Sun
Summary: This paper investigates the effect of boron alloying on the strength of Ti2AlC through first-principles calculations. The results show that boron alloying decreases the elastic modulus and ideal strength of Ti2AlC, indicating the occurrence of solid solution softening. Conversely, the ductility and plasticity of Ti2AlC are greatly enhanced by boron alloying. This phenomenon is mainly related to the reduction of Peierls stress and generalized stacking fault energies caused by boron alloying. The study provides an ideal candidate platform for studying the solid solution softening effect in ceramics and offers theoretical guidance for engineering applications of MAX phase materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Xin Yao, Yong Mao, Ya-Fang Guo
Summary: This study explores the influence of alloying elements on the mechanical properties of Pt through first-principles calculations, revealing that different alloying elements affect the unstable stacking fault energy of Pt differently, resulting in significant impact on the ductility and brittleness of Pt.
PHILOSOPHICAL MAGAZINE
(2021)
Article
Nanoscience & Nanotechnology
Junquan Zhou, Lina Xin, Di Mei, Fulong Xue, Chao Yan, Peihua Du, Yufeng Sun, Jianfeng Wang, Shijie Zhu, Shaokang Guan
Summary: The strength and ductility of Mg-Sc alloys were found to significantly increase with the increase of Sc content. The improvement in strength is attributed to solid solution strengthening and grain size refinement, while the enhancement in ductility is due to the reduction of prismatic unstable stacking fault energy by the addition of Sc.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2023)
Article
Materials Science, Multidisciplinary
Lianjuan Tian, Yan Zhou, Xuerui Jing, Tianxu Zheng, Shibo Zhou, Jianyue Zhang, Peng Peng, Aitao Tang
Summary: The selection of alloying elements with solid solution strengthening and ductilizing (SSDD) effect has become an important method for developing high-performance magnesium (Mg) alloys recently. The critical shear stress (CRSS) is an intrinsic parameter that characterizes the SSDD effect. In this study, the CRSS of four slip systems in Mg-X (X = Al, Zn, Ca, Li, Mn, Sn, Bi, Ag Ga, In, Zr) alloys with solid solubility in Mg is calculated using first-principles and Peierls-Nabarro (P-N) model, and the SSDD effect is systematically studied and experimentally verified. The study provides guidance for the selection of solid solution elements for Mg alloys.
MECHANICS OF MATERIALS
(2023)
Article
Multidisciplinary Sciences
Zongrui Pei, Shiteng Zhao, Martin Detrois, Paul D. Jablonski, Jeffrey A. Hawk, David E. Alman, Mark Asta, Andrew M. Minor, Michael C. Gao
Summary: Metallic alloys have been widely used in human civilization due to their balanced strength and ductility. This study proposes a possible mechanism based on the parameter kappa, which enhances the work-hardening ability of high-entropy alloys. The results offer a physical picture of the strengthening effects and can be used as a practical design principle for enhancing the strength-ductility synergy in metallic materials.
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Peng Hu, Wenyue Zhao, Yi Ru, Yanling Pei, Shusuo Li, Huibin Xu
Summary: This study investigates the effects of intrinsic point defects and alloying solutes on the {111} antiphase boundary energy of gamma'-Ni3Al using first-principles calculations. The results show that most point defects affect the APB energy, and the solutes Mo, Re, W, and Ta have significant effects on the APB energy. Additionally, the presence of Al vacancies on the APB plane also has a noticeable effect on the APB energy.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Xueke Yu, Shaoqing Yang, Xiaojie Li, Xue Jiang, Yan Su, Haijun Wu, Jijun Zhao
Summary: In this study, the generalized stacking fault energies of Pd-based alloys were systematically investigated using different theoretical methods. The effects of alloying elements on the plastic behavior of alloys were revealed, providing useful guidance and insights for alloy design.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Nanoscience & Nanotechnology
Julian Brodie, Maryam Ghazisaeidi
Summary: In this study, we calculated the Gibbs Free Energy of stacking faults relevant to (c+a) slip and the cross-slip energy barrier of (c+a) screw dislocations in Mg, Mg-Al, and Mg-Ca alloys using density functional theory and the quasiharmonic approximation. It was found that the pyramidal II stacking fault energy is lower than the pyramidal I in pure Mg for a large temperature range, while the opposite is true in alloys at all temperatures. The addition of Al and Ca significantly reduces the pyramidal I stacking fault energy at room temperature, aiding in the stabilization of pyramidal I dislocations.
SCRIPTA MATERIALIA
(2023)
Article
Materials Science, Multidisciplinary
Xiaoxiao Zhao, Yongxin Wang, Xiaoqing Song, Yifan Wang, Zheng Chen
Summary: In this paper, the segregation tendency and influence on mechanical properties of elements (Re, Co, Cr, Mo, Ti) in Ni-based alloys near SFs were studied using first-principle method. Results showed that Co and Cr tend to segregate to CSF and Co also segregates near SISF. The study also discussed the effects of segregated elements on interfacial stability and plastic deformation ability.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Jie Song, Yao Fu
Summary: Density functional theory-based calculations are used to investigate the possible slip systems in Ni2Cr, Ni2Mo, and Ni4MoCr, which are the main types of precipitates in technically important Ni-based alloys. A total of 12 most common slip systems are considered, which are further reduced to four distinct systems due to the symmetry of the precipitate. The most and least favorable slip system have been identified through the analysis of general stacking fault energies, providing insights into the strengthening mechanisms in alloys containing these and similar types of precipitates.
MATERIALS TODAY COMMUNICATIONS
(2023)
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
Jingfan Zhang, Dengshan Zhou, Xueyong Pang, Bowen Zhang, Yue Li, Binhan Sun, Ruslan Z. Valiev, Deliang Zhang
Summary: By manipulating the grain size and alloying with yttrium, we have achieved the simultaneous formation of deformation twins and 9R structure in an Al-Mg alloy. Our study presents a new microstructure design strategy for strengthening bulk aluminum alloys through deformation twins and 9R structure and/or stacking faults.
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)