Article
Chemistry, Physical
Bruna Nadia N. Silva, Heloise O. Pastore, Alexandre A. Leitao
Summary: This study examines the simulated structures of K-, Mg-, and Ca-magadiites based on Namagadiite. The results show that Na- and K-magadiites have longer coordinated bond lengths and higher basal spacing values, while solids containing divalent cations form the strongest hydrogen bonds between water molecules and layers. Vibrational analysis identifies different stretching and bending motions of water molecules, and simulated-experimental comparison suggests a sequential adsorption of water molecules in dehydrated samples. Thermodynamic analysis confirms the difficulty of achieving complete sodium-potassium exchange, except for Ca-magadiite which can form spontaneously.
APPLIED CLAY SCIENCE
(2023)
Article
Chemistry, Physical
Anastasia Kalashnova, Georgyi Sh Shekhtman
Summary: The glycine-nitrate method was used to synthesize samples in the Li6-2xMxZr2O7 (M = Mg, Ca, Zn) systems, and the synthesized solid solutions exhibited significantly higher conductivity than undoped Li6Zr2O7. The study also investigated the influence of M dopants' electronegativity on the transport properties of the solid electrolytes.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Kaito Matsuda, Ayaka Okuda, Mio Kawashimo, Ryota Fukuzaki, Nana Iio, Naoki Tarutani, Kiyofumi Katagiri, Kei Inumaru
Summary: This study reports the thermal decomposition behavior of a well-crystallized Mg-Al LDH with an Mg/Al atomic ratio of 2, revealing a multi-step transformation process at elevated temperatures. The steps include the release of interlayer water, dehydroxylation accompanied by the formation of unsaturated sites, coordination of carbonate ions to metals, and collapse of the layered structure at higher temperatures.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Xudong Du, Feng Wang, Zhi Wang, Le Zhou, Ziqi Wei, Zheng Liu, Pingli Mao
Summary: The hot tearing susceptibility of Mg-xAl-yCa alloys with different Ca/Al ratios was experimentally investigated. The results showed that the hot tearing susceptibility decreases with the increase in the Ca/Al ratio. The microstructure and thermal analysis curves of the alloys indicated that a higher Ca/Al ratio enhances intergranular bonding ability and improves the filling efficiency of the liquid phase against tears.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Engineering, Electrical & Electronic
Puneet Kaur, Atul Khanna
Summary: Alkaline earth and zinc vanadate samples prepared by solid state reaction method exhibit distinct crystal structures, good electrical properties, and intense photoluminescence, which are significant for the development of novel luminescent materials.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Review
Chemistry, Multidisciplinary
Sambhaji S. Shinde, Nayantara K. Wagh, Sung-Hae Kim, Jung-Ho Lee
Summary: Solid-state batteries have gained attention for their high energy density, reversible cycle life, and safe operations compared to commercial Li-ion batteries. This review discusses the fundamentals of solid electrolyte interphase (SEI) and provides insights into metal nucleation and deposition for reversible metal anodes. It also explores ion transport mechanisms, state-of-the-art solid-state electrolytes, and interface challenges for integrating solid-state electrolytes, anodes, and cathodes in large-scale SSBs.
Article
Materials Science, Multidisciplinary
Qingyu Hou, Xiaofeng Xu, Yang Zhao, Xudong Yan, Yachong Zhou, Jinguo Wang, Lai Wei, Yongqiang Yu
Summary: This study investigates the effects of electropulsing treatment (EPT) and conventional heat treatment on the microstructure and mechanical properties of extruded Mg-1.18Al-0.3Ca-0.46Mn alloy. The results show that EPT can replace solid solution treatment, refine grains, and reduce peak aging time. The accelerated aging process may be attributed to the increased vacancies and dislocations induced by EPT.
Article
Materials Science, Multidisciplinary
Wassilios J. Delis, Pia C. Huckfeldt, Bengt Hallstedt, Pei-Ling Sun, Dierk Raabe, Sandra Korte-Kerzel, Stefanie Sandloebes-Haut
Summary: Magnesium and its alloys have great potential for lightweight applications, and the addition of aluminum and calcium can improve the ductility of the alloys. By systematically varying the alloying content of Al and Ca, the researchers were able to improve the ductility and texture characteristics of the magnesium alloys.
ADVANCED ENGINEERING MATERIALS
(2023)
Article
Chemistry, Inorganic & Nuclear
Hui Yang, Ying Li, Jian-Guo Zhao, Bao-Yan Xing, Hui-Min He, Shang Jiang, Min-Jun Pang
Summary: A series of hetero-binuclear superatom motifs have been characterized using density functional theory calculations, showing advantages in terms of thermodynamic stability and hyperhalogen identification, making the transition from mononuclear to binuclear hyperhalogens a promising pathway for developing stronger oxidizing agents.
Article
Materials Science, Multidisciplinary
Yun Feng, Yuanyuan Yang, Zongqi Xiao, Xianglong Meng, Guorong Zhou, Jinfeng Leng, Xinying Teng
Summary: The influence of aluminum on the mechanical properties and microstructure of Mg-Sn-Ca-Mn alloys was systematically investigated, and the addition of 1.5 wt% Al significantly increased the yield strength of the alloy. The extruded alloy exhibited a bimodal grain structure with dynamic recrystallized fine grains and coarse unrecrystallized grains. Additionally, the alloy with 1.5 wt% Al showed a significant enhancement in fiber texture.
METALS AND MATERIALS INTERNATIONAL
(2022)
Article
Metallurgy & Metallurgical Engineering
Hyo-Sun Jang, Donghyuk Seol, Byeong-Joo Lee
Summary: The study developed interatomic potentials for Al-Ca, Al-Zn, Mg-Al-Ca, and Mg-Al-Zn systems to investigate the effects of these elements on the deformation and recrystallization behaviors of Mg alloys. The developed potentials accurately describe the structural, elastic, and thermodynamic properties of compounds and solutions in associated alloy systems, demonstrating reasonable agreement with experimental data and higher-level calculations. The applicability of these potentials was confirmed through calculations of various mechanical properties and segregation energy on twin boundaries, validating their use in the investigation.
JOURNAL OF MAGNESIUM AND ALLOYS
(2021)
Article
Chemistry, Physical
Peixu Yang, Songbo Ye, Baojing Feng, Jinhui Liu, Sensen Huang, Guonan Liu, Weidong Zhang, Weineng Tang, Shijie Zhu, Shaojun Zhang
Summary: The study found that the Mg2Ca phase acts as a microanode in microgalvanic corrosion in both NaCl and Na2SO4 solutions, accelerating corrosion of the adjacent Mg matrix, while Cl- and SO42- have different sensibilities to microgalvanic corrosion.
Article
Chemistry, Inorganic & Nuclear
Kaito Matsuda, Nana Iio, Mio Kawashimo, Ayaka Okuda, Ryota Fukuzaki, Naoki Tarutani, Kiyofumi Katagiri, Kei Inumaru
Summary: In this study, the gas evolution behaviors of Mg-Al layered double hydroxides (LDHs) during chemical/structural transformations at elevated temperatures were analyzed. The Mg/Al ratio was found to strongly affect the behavior, with the transformation changing from two steps to three steps depending on the ratio. First-principles density functional theory (DFT) calculation provided a molecular/atomic level picture of the structure in each step, offering a comprehensive understanding of the structural changes of LDHs with different Mg/Al ratios.
INORGANIC CHEMISTRY
(2023)
Article
Nanoscience & Nanotechnology
Min Zha, Shi-Chao Wang, Hai-Long Jia, Yi Yang, Pin-Kui Ma, Hui-Yuan Wang
Summary: By introducing Ca element, a microstructure consisting of fine recrystallized grains, low angle boundaries, and nano-sized CaMgSn particles has been achieved in a low-alloyed Mg-1.1Al-1.1Zn-0.2Sn-0.3Ca alloy. The addition of Ca inhibits recrystallization and grain growth during rolling and annealing. The annealed alloy exhibits high strength-ductility synergy, with a yield strength of -249 +/- 3 MPa, an ultimate strength of -308 +/- 4 MPa, and a total elongation of -14 +/- 1.1%.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2023)
Article
Chemistry, Multidisciplinary
Matthew J. Evans, George H. Iliffe, Samuel E. Neale, Claire L. McMullin, J. Robin Fulton, Mathew D. Anker, Martyn P. Coles
Summary: The corresponding Al(mu-O)M complexes were isolated by the reaction of compounds containing Al-Mg and Al-Zn bonds with N2O. Electronic structure analysis revealed mainly ionic Al-O and O-M bonds in these complexes, featuring an anionic mu-oxo centre. The reaction with CO2 confirmed that these species correspond to the proposed intermediates in the formation of mu-carbonate compounds.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Junyan Li, Jinting Wu, Tingxing Zhao, Hongbo Li, Jianguo Zhang
Summary: In this study, four energetic salts based on oxadiazole and triazole with different numbers of amino groups were designed and synthesized. The effects of amino groups on thermal stability, impact sensitivity, and detonation performance were evaluated. The results showed that an appropriate amount of amino groups can enhance the properties of energetic salts.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
(2023)
Article
Chemistry, Multidisciplinary
Lu Zhang, Ting-wei Wang, Wen-shuai Dong, Chao Zhang, Zu-jia Lu, Zun-ning Zhou, Jian-guo Zhang
Summary: Eight kinds of energetic coordination polymers (ECPs) with multi-coordination were synthesized by combining the carbonyl group with coordination potential in biuret with transition metal nitrates and perchlorates (Co2+, Ni2+, Cu2+, and Ag+). The structures of these complexes were confirmed by various analysis techniques. One of the solvent-free ECPs (Cu(BIU)2(ClO4)2) exhibited the best performance, while ECPs 7 and 8 (Ag(BIU)ClO4) showed good detonation performance during hot plate and laser ignition tests. This study suggests that improving ligand's oxygen balance and constructing multidentate coordination structures can be effective strategies for enhancing the performance of laser-sensitive ECPs.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Biochemistry & Molecular Biology
Wen-Shuai Dong, Lu Zhang, Wen-Li Cao, Zu-Jia Lu, Qamar-un-Nisa Tariq, Chao Zhang, Xiao-Wei Wu, Zong-You Li, Jian-Guo Zhang
Summary: In this study, a cation, 3,5-diamino-4H-pyrazol-4-one oxime (DAPO), with good thermal stability was proposed for the study of energetic cations. Three salts of DAPO were synthesized and their structures were verified using various analytical techniques. The thermal stability and energy properties of the salts were evaluated. The results showed that the compounds have high density, acceptable detonation performance, good thermal stability, and satisfactory sensitivity. The intermolecular interactions were also studied, revealing that DAPO is a potential cation for the design and synthesis of novel energetic materials.
Article
Chemistry, Physical
Xiaowei Wu, Yunqiu Li, Jianhua Xu, Wenshuai Dong, Jian-Guo Zhang
Summary: A comparative DFT-D study was conducted to investigate the effects of external electric field on the crystal structures, electronic properties, Hirshfeld surfaces, vibrational properties, and initial decomposition mechanisms of nitrogen-rich binary CN compounds C2N16 and CH2N8. The results revealed phase transitions at critical points of 0.006 a.u. and 0.008 a.u. for CH2N8 and C2N16, respectively, which resulted in changes in various properties of the compounds and initiated the decomposition of the tetrazole ring through the breaking of N-N single bonds. The study provides valuable insights into the external electric field-induced phase transition and initial decomposition mechanisms of nitrogen-rich binary CN compounds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Physical
Qingyi Song, Zongyou Li, Songjie Gan, Wenshuai Dong, Wei Wang, Jianguo Zhang, Qiyao Yu
Summary: Potassium-ion batteries (PIBs) are being considered as alternatives to lithium-ion batteries (LIBs) due to their rich raw materials and low cost. The development of PIBs is limited by the lack of cathode materials with high capacity, high working voltage, and excellent cycle performance. Prussian blue analogs (PBAs) are promising cathode materials with good cycle stability and rapid potassium ion diffusion rate. This article presents the development and electrochemical properties of all reported PBAs, discussing their advantages and disadvantages in terms of capacity, cycle life, voltage plateau, and cost. Various strategies and methods are proposed for the future development of PBAs and the commercial application of PIBs.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Inorganic & Nuclear
Tingwei Wang, Zujia Lu, Zhenxin Yi, Baolong Kuang, Shu Bu, Zhiming Xie, Chao Zhang, Yan Li, Kun Wang, Jian-Guo Zhang
Summary: Based on the ideas of coordination and design chemistry, a new strategy was proposed to overcome the limitation of the number of oxidizing acid radicals in energetic coordination compounds. A multi-functional type energetic coordination compound, Cu(HAMPZCA)(2)(ClO4)(4)center dot 2H(2)O (ECCs-1), was designed and synthesized. ECCs-1 exhibited a double-type ionic-salt coordination compound structure, with more ClO4- ions, higher OB value, and excellent detonation performance.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Multidisciplinary
Wen-Shuai Dong, Yong Hu, Zu-jia Lu, Chao Zhang, Xiaowei Wu, Jian-Guo Zhang
Summary: The design of energetic compounds usually focuses on achieving the plane effect to obtain compounds with high density, high thermal stability, and low sensitivity. A four-ring energetic compound was efficiently designed and synthesized by a clever intramolecular cyclization strategy. The compound exhibits excellent performance with good thermal stability, mechanical sensitivity, and positive heat of formation.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Materials Science, Multidisciplinary
Chao Zhang, Xiaowei Wu, Jian-Guo Zhang
Summary: The effect of pressure on crystal structures, electronic properties, hydrogen bonds, optical properties, and mechanical features of the high-performing energetic material 1,5-diaminotetrazole-4: N-oxide was investigated by high-precision DFT-D method. The results reveal a critical point of phase transition around 8 GPa, affecting multiple properties of the crystal. As pressure increases, the band gap decreases, indicating easier electron transition. C-NH2, N-NH2, and N = O bonds potentially act as reaction channels for decomposition under high pressure. The distribution of hydrogen bonds and physicochemical properties can be modified by pressure. Mechanical property analysis shows improved rigidity, plasticity, and ductility under pressure. These results clarify the effect of pressure on energetic materials and aid in finding new crystalline phases.
MATERIALS TODAY COMMUNICATIONS
(2023)
Review
Chemistry, Multidisciplinary
Qamar-un-Nisa Tariq, Maher-un-Nisa Tariq, Wen-Shuai Dong, Saira Manzoor, Faiza Arshad, Jian-Guo Zhang
Summary: Co-crystal formation is a promising method to enhance the physicochemical and energetic performance of CL-20. By forming new chemical compositions through noncovalent interactions, the properties of energetic materials can be modified. This review provides an overview of HNIW/CL-20-based co-crystals, including their synthetic methods, intermolecular interactions, and physicochemical and energetic properties, as well as discussing their applications, existing problems, and future challenges.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Wenli Cao, Yong Hu, Ting-wei Wang, Wen-Shuai Dong, Jian-Guo Zhang
Summary: In order to explore the potential applications of nitrogen-rich heterocycle-based materials, a multifunctional ligand with a coplanar configuration was provided and a series of its corresponding energetic metal salts were prepared and characterized. The crystal structures and properties of these metal salts were analyzed, showing good thermostability and insensitivity to mechanical stimulation. The combustion energy and formation enthalpy of these salts were determined experimentally, and three new formulations exhibited promising color properties for environment-friendly pyrotechnic components.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Inorganic & Nuclear
Wen-Shuai Dong, Han Zhang, Qamar-un-Nisa Tariq, ZongYou Li, Chao Zhang, Xiaowei Wu, Qiyao Yu, ZhiMin Li, Zun-Ning Zhou, Jian-Guo Zhang
Summary: In this study, novel green primary colors pyrotechnics were synthesized using CDNP as a multifunctional raw material, leading to high-performance fireworks. The structures and properties of three energetic metal salts were characterized, revealing excellent thermal stability and low sensitivity, and producing bright characteristic flames.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Chao Zhang, Tingwei Wang, Meiqi Xu, Baolong Kuang, Zhiming Xie, Zhenxin Yi, Zujia Lu, Yan Li, Shunguan Zhu, Jianguo Zhang
Summary: This study successfully achieved a balance between high energy and low sensitivity by creatively designing an energetic coordination compound with a dual structure of ionic salts and coordination compounds. The compound exhibits higher detonation performance and superior mechanical sensitivity, making it suitable for use as both a primary explosive and a secondary explosive.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Tingwei Wang, Chao Zhang, Meiqi Xu, Baolong Kuang, Zhiming Xie, Zujia Lu, Zhenxin Yi, Yan Li, Jianguo Zhang
Summary: We synthesized a novel coordination compound Cu(H(2)DAPZCA)2(ClO4)(4)center dot 5H(2)O, which exhibited higher ClO4- content, acceptable thermal stability, good mechanical sensitivity, and outstanding detonation performance. This compound also had a low energy threshold for laser initiation and could be used as both a primary and secondary explosive.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Inorganic & Nuclear
Chao Zhang, Mei-Qi Xu, Wen-Shuai Dong, Zu-Jia Lu, Han Zhang, Xiao-Wei Wu, Zhi-Min Li, Jian-Guo Zhang
Summary: Combining high-energy tetrazole rings and highly stable 1,3,4-oxadiazole rings, novel nitrogen-rich energetic compounds 5-9 were successfully synthesized. These compounds showed high thermal stability and low mechanical sensitivity, as well as good energy properties. Particularly, compound 9 exhibited excellent comprehensive performance. These results demonstrate that integrating tetrazole and 1,3,4-oxadiazole and employing an azo structure as a bridging unit are effective approaches for constructing high-energy insensitive materials.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Yong Hu, Wen-Shuai Dong, Zu-Jia Lu, Han Zhang, Jian-Guo Zhang
Summary: The design of heat-resistant energetic compounds often involves utilizing symmetry, planarity, and multi-hydrogen bonds to achieve high density, good thermal stability, and low sensitivity. In this study, a heat-resistant compound, 6,6'-(hydrazine-1,2-diyl)bis(5-nitropyrimidine-2,4-diamine) (PHP), was designed and synthesized using the strategy of multi-fused conjugated structure formed by hydrogen bonds. The compound exhibited high symmetry, planarity, and conjugation, along with good thermal stability (364°C). This strategy provides a foundation for the design of heat-resistant energetic compounds.
CHEMICAL COMMUNICATIONS
(2023)