Article
Materials Science, Multidisciplinary
Zhen Zhang, Jing-Yang You
Summary: We propose two feasible two-dimensional (2D) ferromagnetic electrides, HfBa4X8 (X = Cl, Br), which exhibit a quantum anomalous Hall effect (QAHE) state with easy x-axis magnetization as the ground state. Excess electrons in these materials are confined in cavity channels formed by Ba2+ cations and X- anions, significantly affecting their magnetic and topological properties. By rotating the magnetization counterclockwise from the x axis, the system can achieve two QAHE states with opposite Chern numbers and a period change of the band gap, with a 2D Weyl half-semimetal state as a critical point when the magnetization is along the y axis. Our findings provide a material family platform for studying magnetic topological phase transitions in electrides and may have unique applications in spintronic devices.
ACS MATERIALS LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Tonghua Yu, Motoaki Hirayama, Jose A. Flores-Livas, Marie-Therese Huebsch, Takuya Nomoto, Ryotaro Arita
Summary: The study proposes a novel design scheme for potential electrides derived from conventional materials, successfully predicting and discovering a variety of stable and metastable nonmagnetic and magnetic electrides, with the majority being discovered for the first time. Through methods such as chemical substitution, it innovatively achieves the design and discovery of electrides.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Chemistry, Physical
Yongfang Sun, Huan Ma, Yueyue Jiao, Yunlei Chen, Xiaoze Yuan, Xiangyu Zhang, Fei Wang, Dongdong Xiao, Yi Wang, Dachao Hong, Yuwei Zhou, Lin Gu, Yong Yang, Yongwang Li, Xiao-Dong Wen
Summary: Ternary intermetallic electrides (LaTMSi) are a class of electride materials with unique geometric and electronic structures, showing excellent catalytic performance. The structural stability of LaTMSi in air and water is higher compared to conventional electrides. However, their catalytic activities decrease in the presence of H2O as the product. High-temperature calcination can remove the deactivated surface caused by exposure to H2O, but frequent reactions with H2O and calcination can lead to complete phase transition to oxides. The dissociation of H2O and phase transition are also observed in LaCoSi and LaNiSi ternary intermetallic electrides.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Cong Li, Weiwei Li, Xiaoliang Zhang, Liangcong Du, H. W. Sheng
Summary: In this study, the stability of magnesium-aluminum compounds under high pressure conditions was systematically explored using ab initio structural prediction methods. Three new thermodynamically stable compounds were discovered, which are essentially electrides with excess electrons confined in interstitial voids. This research has significant implications for the understanding of materials chemistry under high pressure and provides a basis for further experimental studies on the new structures of magnesium-aluminum systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Xiangyu Zhang, Yunlei Chen, Yongfang Sun, Tian-Nan Ye, Xiao-Dong Wen
Summary: Four new three-dimensional electrides were reported by combining crystal structure database searches and first-principles electronic structure analysis. These compounds confine anionic electrons in the three-dimensional interstitial spaces and provide a conduction path. These materials have promising applications in electronic devices and can be exfoliated into advanced one-dimensional nanowires.
Article
Chemistry, Physical
Xiaochen Huang, Li Duan, Zhuangfei Zhang, Chao Fang, Liangchao Chen, Qianqian Wang, Yuewen Zhang, Weixia Shen, Xiaopeng Jia, Lailei Wu, Biao Wan
Summary: Electrides have gained significant attention for their high carrier mobility, low work function, and unique catalytic performance. In this study, we investigated potential electrides in the Sc-P system under high pressure and discovered stable 1D and 0D electrides with high electron accumulations in voids. These electrides exhibit low work functions, suggesting their potential applications in electron emitters and catalysts.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Hyun Yong Song, Byung Il Yoo, Jin-Ho Choi, Se-Hwang Kang, Joonho Bang, Wei Li, N. Chandani Nandadasa, Dinesh Thapa, Duhee Yoon, Myung Joon Han, Kyu Hyoung Lee, Seong Gon Kim, Kimoon Lee, Sung Wng Kim
Summary: This study reports a two-dimensional ferromagnetic van der Waals electride material, with quasi-atomic electron layers forming ferromagnetic blocks that exhibit high magnetic moment and paramagnetic characteristics. These findings expand the variety of 2D magnetic crystals and provide a promising platform for studying emergent magnetism of low-dimensional electron phases.
MATERIALS TODAY PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Hiroshi Mizoguchi, Sang-Won Park, Takayoshi Katase, Grigori V. Vazhenin, Junghwan Kim, Hideo Hosono
Summary: This study found that the anti-ReO3-type compound Na3N exhibits metallic nature due to the presence of a crystallographic cavity causing the collapse of the bandgap and the formation of a wide Na 3s conduction band. Na3N is a unique nitride with an electronically active cavity space.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
Yaping Zhao, Aitor Bergara, Xiaohua Zhang, Fei Li, Yong Liu, Guochun Yang
Summary: Understanding the correlation between interstitial anionic electrons (IAEs) and electron-phonon coupling is crucial for developing new electride superconductors. We predicted new high-pressure Li-As electrides using first-principles calculations and found a positive correlation between the predicted superconducting temperatures of these compounds and the number and connectivity of IAEs.
Article
Chemistry, Multidisciplinary
Samuel M. Weaver, Jack D. Sundberg, Connor C. Slamowitz, Rebecca C. Radomsky, Matthew G. Lanetti, Lauren M. McRae, Scott C. Warren
Summary: The selection and design of charge integration methods in materials chemistry is a challenging task, especially in complex materials. To address this challenge, researchers have developed an algorithm based on the electron localization function to accurately analyze and interpret electrides.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Jing-Yang You, Bo Gu, Gang Su, Yuan Ping Feng
Summary: A method to achieve ideal Kagome bands in non-Kagome materials has been proposed by confining excess electrons in the crystal interstitial sites to form a 2D Kagome lattice. Two novel stable 2D Kagome electrides in hexagonal materials Li5Si and Li5Sn have been predicted, with band structures similar to ideal Kagome bands and featuring topological Dirac cones, van Hove singularities, and a flat band. Additionally, Li5Si has been found to be a low-temperature superconductor at ambient pressure.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Xiaohua Zhang, Fei Li, Aitor Bergara, Guochun Yang
Summary: In this study, pressure-induced Li-rich electrides in the Li-Te system were identified using first-principles particle swarm optimization. These electrides exhibit interesting structural evolution and metallic properties. The superconductivity of Li9Te mainly originates from the coupling between hybridized electrons and Te-dominated phonons.
Article
Chemistry, Inorganic & Nuclear
Hiroshi Mizoguchi, Sang-Won Park, Takayoshi Katase, Jiahao Yu, Junjie Wang, Hideo Hosono
Summary: This study proposes a zincblende-type framework as a semiconductor platform with electroactive cavities, using LiAlGe as an example. The study finds that under certain pressure conditions, LiAlGe can be converted into a semimetallic electride, with electrons transferring from the valence band maximum to the cavity space, resulting in band gap collapse. This finding suggests the possible utilization of electroactive cavity spaces in tetrahedral semiconductors.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Hiroshi Mizoguchi, Sang-Won Park, Takayoshi Katase, Jiahao Yu, Junjie Wang, Hideo Hosono
Summary: This study proposes a zincblende-type framework as a platform for semiconductors with electroactive cavities, using LiAlGe as an example. LiAlGe has a half-Heusler-type crystal structure and can be converted to a semimetallic electride under pressure. This finding suggests the potential utilization of electroactive cavity spaces in tetrahedral semiconductors.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Yu Cao, Peitao Liu, Jiangxu Li, Jiantao Wang, Yan Sun, Xing-Qiu Chen
Summary: Due to the importance of ammonia, exploring a high-performance catalyst for ammonia synthesis is highly desirable. This study investigates the role of interstitial electrons in the ammonia synthesis process on the Y5Si3(0001) surface using first principles calculations. The results demonstrate that the surface interstitial electrons play a key role in facilitating the N2 dissociation and reducing the energy barriers for NH3 formation. The comparative study on Y5Ge3 suggests its good catalytic activity in synthesizing NH3.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Ma Angeles Tena, Rafael Mendoza, Camino Trobajo, Santiago Garcia-Granda
Summary: This study explores the limitations of cobalt violet orthophosphate in the ceramic industry and proposes a solution by synthesizing solid solutions to reduce cobalt content and increase the melting point. Additionally, the study shows how the local environment of cobalt affects the color change from purple to blue during the firing process.
Article
Construction & Building Technology
Alejandro Morales-Cantero, Ana Cuesta, Isabel Santacruz, Miguel A. G. Aranda, Angeles G. De la Torre
Summary: This study employed a new method to analyze the crystallization behavior and dissolution rate of cement, providing a deeper understanding of the setting mechanism of Portland cement.
CONSTRUCTION AND BUILDING MATERIALS
(2022)
Review
Chemistry, Physical
Afef Moulahia, Oussama Guesmia, Mohammed S. M. Abdelbaky, Santiago Garcia-Granda, Mohamed Dammale
Summary: A novel organic-inorganic hybrid compound based on iron fluoride has been synthesized and characterized. The compound, named C1, shows promising electrical and thermal properties, as confirmed by X-ray single-crystal diffraction, thermogravimetric analysis, differential scanning calorimetric, and dielectric measurements.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Alejandro Morales-Cantero, Ana Cuesta, Angeles G. De la Torre, Oliver Mazanec, Pere Borralleras, Kai S. Weldert, Daniela Gastaldi, Fulvio Canonico, Miguel A. G. Aranda
Summary: This study investigates the effects of C-S-H gel seeding on different types of cement, finding that the hydration of alite and belite cements is not significantly accelerated by seeding, while the hydration of tetracalcium alumino-ferrate and tricalcium aluminate is significantly enhanced. Additionally, the admixtures yield larger amounts of amorphous components in the pastes at later hydration ages.
Article
Construction & Building Technology
Alejandro Morales-Cantero, Ana Cuesta, Angeles G. De la Torre, Isabel Santacruz, Oliver Mazanec, Pere Borralleras, Kai Steffen Weldert, Daniela Gastaldi, Fulvio Canonico, Miguel A. G. Aranda
Summary: This study investigates the effects of C-S-H seeding on the hydration process of commercial Portland cement and industrial-trial belite cement. The results show that C-S-H seeding does not significantly accelerate the hydration of alite and belite phases, but enhances the dissolution of sulphate and aluminate phases, leading to improved mechanical properties at early ages. Additionally, a synergistic effect between C-S-H seeding and alkanolamine addition is observed.
CEMENT AND CONCRETE RESEARCH
(2022)
Article
Construction & Building Technology
Isabel M. R. Bernal, Miguel A. G. Aranda, Isabel Santacruz, Angeles G. De la Torre, Ana Cuesta
Summary: Limestone Calcined Clay Cements (LC3) is a material that can achieve up to 40% CO2 emissions savings and has competitive mechanical performances after one week. However, the initial reactivity of LC3 needs improvement. In this study, a multitechnique approach was used to understand the early age reactivities of LC3, and it was found that the Al-O interatomic correlation position and intensity in the synchrotron pair distribution function (sPDF) could be a good descriptor for early age reactivity. The results were complemented by Al-27 MAS-NMR studies, which showed that the rate of pozzolanic reaction at early ages is influenced by the particle size, surface area, and local disorder of metakaolin.
JOURNAL OF SUSTAINABLE CEMENT-BASED MATERIALS
(2023)
Article
Construction & Building Technology
Cinthya Redondo-Soto, Alejandro Morales-Cantero, Ana Cuesta, Isabel Santacruz, Daniela Gastaldi, Fulvio Canonico, Miguel A. G. Aranda
Summary: LC3 is a type of concrete material that can reduce the CO2 footprint by 40%. It has high content of belite and exhibits excellent durability performance.
CEMENT AND CONCRETE RESEARCH
(2023)
Article
Materials Science, Ceramics
M. A. Tena, Rafael Mendoza, Camino Trobajo, Jose R. Garcia, Santiago Garcia-Granda
Summary: MgCoxNi1-xSiO4 (0.0 < x < 1.0) solid solutions with an olivine structure were synthesized via the chemical coprecipitation method, and materials with a smaller M(II) (M = Co, Ni) amount than Co2SiO4 and Ni2SiO4 compounds were obtained. The distribution of Co(II) and Ni(II) ions in the solid solutions were found to be random at 1200 degrees C, with a higher occupation of Co(II) and Ni(II) ions in M1 octahedral sites compared to M2 octahedral sites. The preference of Mg(II) ions for M2 sites and the M1-O and M2-O distances jointly explain the pink color of the MgCoxNi1-xSiO4 solid solutions, while Co2SiO4 has a blue color. The presence of tetrahedral Co(II) ions leads to a change in color from pink to green or blue when these solid solutions are enamelled.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Physical
M. E. Karaeva, D. O. Savinykh, A. I. Orlova, S. A. Khainakov, A. V. Nokhrin, M. S. Boldin, S. Garcia-Granda, A. A. Murashov, V. N. Chuvil'deev, P. A. Yunin, A. A. Nazarov, N. Y. Tabachkova
Summary: Submicron-grade powders of Na1-xZr2(PO4)(3-x)(XO4)(x) compounds and Ca1-xZr2(PO4)(3-x)(XO4)(x) compounds with different W or Mo contents were synthesized and characterized. The crystal lattice parameters and coherent scattering region sizes of the compounds were found to be influenced by the W or Mo content. The thermal expansion behavior of the compounds and the sintered ceramics were investigated, and the effects of W and Mo contents on the density and grain size were studied. The mechanical properties of the sintered ceramics, including hardness and fracture toughness, were evaluated.
Article
Construction & Building Technology
Raquel Perez-Bravo, Alejandro Morales-Cantero, Ana Cuesta, Miguel A. G. Aranda, Isabel Santacruz, Angeles G. de la Torre
Summary: The effect of TIPA and CaCl2 on early hydration of B-BYF cement was investigated. TIPA reduced paste viscosity during the initial minutes but promoted the formation of AFt after the induction period, resulting in a 169% increase in 1-day mechanical strengths. CaCl2 accelerated the dissolution rate of ye'elimite, leading to the early precipitation of ettringite and a 181% improvement in 1-day mechanical strengths. The reactivity of ferrite and alpha'H-belite was not affected by either admixture during the first 24 hours of hydration.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Multidisciplinary Sciences
Shiva Shirani, Ana Cuesta, Alejandro Morales-Cantero, Isabel Santacruz, Ana Diaz, Pavel Trtik, Mirko Holler, Alexander Rack, Bratislav Lukic, Emmanuel Brun, Ines R. Salcedo, Miguel A. G. Aranda
Summary: Despite decades of research, our understanding of cement dissolution and precipitation processes at early stages is still limited due to the lack of suitable imaging methods. In this study, near-field ptychographic nanotomography was used to visualize the hydration of commercial Portland cement in a thick capillary. The results show the formation of a porous C-S-H gel shell with a thickness of 500 nm after 19 hours, covering all the alite grains with a water gap. The dissolution rate of smaller alite grains was found to be approximately four times faster than that of larger grains in the deceleration stage. The study also mapped out the development of etch pits and measured particle size distributions over time. This work lays the foundation for mechanistic studies of dissolution-precipitation processes in cement using advanced nanoimaging techniques.
NATURE COMMUNICATIONS
(2023)
Review
Chemistry, Physical
Ana Cuesta, Alejandro Morales-Cantero, Angeles G. G. De la Torre, Miguel A. G. Aranda
Summary: Reducing the CO2 emissions from cement production is important, and this can be achieved by using supplementary cementitious materials instead of Portland clinker. However, this can lead to lower early-age mechanical strengths due to slow pozzolanic reactions. To address this issue, accelerator admixtures can be used. Calcium silicate hydrate nucleation seeding shows promise in accelerating cement reactions without compromising late strength and durability performances. Other benefits include low temperature concreting, precasting, and shotconcrete.
Article
Materials Science, Ceramics
A. A. Aleksandrov, A. I. Orlova, D. O. Savinykh, M. S. Boldin, S. A. Khainakov, A. A. Murashov, A. A. Popov, G. V. Shcherbak, S. Garcia-Granda, A. V. Nokhrin, V. N. Chuvil'deev, N. Yu. Tabachkova
Summary: The structure, microstructure, coefficient of thermal expansion (CTE), and mechanical properties of Na1+2xZr2-xCox(PO4)(3) ceramics were studied. Submicron powders of Na1+2xZr2-xCox(PO4)(3) were obtained using the solid-phase method. The thermal expansion and CTEs of the powders were evaluated. Ceramics with high relative density were prepared through Spark Plasma Sintering (SPS), and the effect of cobalt content on density and microstructure was investigated.
CERAMICS-SWITZERLAND
(2023)
Article
Chemistry, Inorganic & Nuclear
Lucia dos Santos-Gomez, Natalia Rey-Raap, S. Garcia-Granda, Ana Arenillas
Summary: This study presents a microwave-based method for the efficient and fast preparation of CuO aerogels for the first time. CuCl2, glyoxylic acid, and sodium carbonate are used as reagents. The experimental parameters, such as synthesis temperature, synthesis time, and precursor solution concentration, are investigated to design CuO aerogels with customizable nodular morphologies. The resulting aerogels exhibit well-defined three-dimensional structures and nodular sizes, leading to variations in their textural properties based on the applied experimental parameters during synthesis.
DALTON TRANSACTIONS
(2023)
Article
Physics, Multidisciplinary
Kaouther Kahouli, A. Ben Jazia Kharrat, Mohammed S. M. Abdelbaky, Santiago Garcia-Granda, K. Khirouni, Slaheddine Chaabouni
Summary: A new organic-inorganic material, dimethylaminium hexabromobismuthate (C2H8N)(3)BiBr6, was synthesized using the slow evaporation technique at room temperature. The compound was characterized by various spectroscopic methods, such as X-ray diffraction and Raman spectroscopy. The results show that this compound has a high-quality crystal lattice structure with discrete [BiBr6](3-) anions surrounded by dimethylaminium cations. It also exhibits a direct and wide optical bandgap, making it a potential candidate for optoelectronic devices.
INDIAN JOURNAL OF PHYSICS
(2023)