Searched for: subject%3A%22first%255C+principles%255C+calculations%22
(1 - 20 of 20)
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Haman, Zakaryae (author), Kibbou, Moussa (author), Khossossi, N. (author), Ouabida, Elhoussaine (author), Dey, P. (author), Essaoudi, Ismail (author), Ainane, Abdelmajid (author)Two-dimensional (2D) Janus monolayers, distinguished by their intrinsic vertical electric fields, emerge as highly efficient and eco-friendly materials for advancing the field of hydrogen evolution reactions (HER). In this study, we explore, for the first time, the potential viability of the oxygenation phase of two-dimensional Janus...journal article 2024
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Guo, Baotong (author), Wen, Minzhen (author), Tang, Hongyu (author), Lishik, Sergey (author), Fan, X. (author), Zhang, Kouchi (author), Fan, J. (author)MAlSiN<sub>3</sub>:Eu<sup>2+</sup> (M = Ca, Sr) is commonly used in high-power phosphor-converted white-light-emitting diodes and laser diodes to promote their color-rendering index. However, the wide application of this phosphor is limited by the degradation of its luminescent properties in high-temperature, high-humidity, and high-sulfur...journal article 2024
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Ji, Y. (author), Fu, Xiaoqian (author), Ding, Feng (author), Xu, Yongtao (author), He, Yang (author), Ao, Min (author), Xiao, Fulai (author), Chen, Dihao (author), Dey, P. (author), Qin, Wentao (author), Xiao, Kui (author), Ren, Jingli (author), Kong, Decheng (author), Li, Xiaogang (author), Dong, Chaofang (author)Efficiently designing lightweight alloys with combined high corrosion resistance and mechanical properties remains an enduring topic in materials engineering. Due to the inadequate accuracy of conventional stress-strain machine learning (ML) models caused by corrosion factors, a novel reinforcement self-learning ML algorithm combined with...journal article 2024
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Xie, Weihang (author), Deng, Zeyu (author), Liu, Zhengyu (author), Famprikis, T. (author), Butler, Keith T. (author), Canepa, Pieremanuele (author)Extended defects, including exposed surfaces and grain boundaries (GBs), are critical to the properties of polycrystalline solid electrolytes in all-solid-state batteries (ASSBs). These defects can alter the mechanical and electronic properties of solid electrolytes, with direct manifestations in the performance of ASSBs. Here, by building a...journal article 2024
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Khossossi, N. (author), Singh, Deobrat (author), Essaoudi, Ismail (author), Ahuja, Rajeev (author), Ainane, Abdelmajid (author)Lithium–sulfur (Li–S) batteries, renowned for their potential high energy density, have attracted attention due to their use of earth-abundant elements. However, a significant challenge lies in developing suitable materials for both lithium-based anodes, which are less prone to lithium dendrite formation, and sulfur-based cathodes. This...journal article 2024
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Živković, Aleksandar (author), Solsona-Delgado, Vanessa (author), van der Linden, B. (author), de Leeuw, Nora H. (author), Melián-Cabrera, Ignacio (author)A descriptor of active CuO-ZnO(Al<sub>2</sub>O<sub>3</sub>) methanol-synthesis and water–gas-shift catalysts is the presence of high-temperature carbonates (HT-CO<sub>3</sub>) in the oxidic catalyst precursor. Previous reports have shown that such HT-CO<sub>3</sub> lead to an appropriate interaction between the oxides; as a result, a high Cu...journal article 2023
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Zhao, Yingliang (author), Sun, Yong (author), Guo, Z. (author), Qiu, Jingping (author), Sun, Xiaogang (author)Hazardous wastes are commonly immobilized using cementitious materials. Ettringite (Ca<sub>6</sub>Al<sub>2</sub>(OH)<sub>12</sub>(SO<sub>4</sub>)<sub>3</sub>∙26H<sub>2</sub>O) is one of the main components of hydrated cement and is known to stabilize anionic species. Thus, it is a promising material for the stabilization of arsenate (As(V))...journal article 2023
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Jiang, Jing (author), Wang, S. (author), Liu, X. (author), Liu, Jianhui (author), Li, Jun (author), Zhou, Dexiang (author), Zhang, Kouchi (author), Ye, H. (author), Tan, C. (author)High electric-field stress is an effective solution to the recovery of irradiated devices. In this paper, the dependence of the recovery level on the magnitude of gate voltage and duration is investigated. Compared with the scheme of high gate-bias voltage with a short stress time, the transfer characteristics are significantly recovered by...journal article 2022
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Keshavarz, Fatemeh (author), Kavun, V. (author), van der Veen, M.A. (author), Repo, Eveliina (author), Barbiellini, Bernardo (author)Selective separation of rare earth elements (REEs) from solutions of mixed heavy and light metals by solid adsorbents is an important challenge in the fields of water treatment and metal recovery. The main challenge is water instability of many adsorbents, specifically metal–organic frameworks (MOFs), and their low selectivity. Grafting...journal article 2022
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Tan, C. (author), Zhou, Quan (author), Liu, X. (author), Zhang, Kouchi (author), Ye, H. (author), Wu, Qibao (author)Combining the first principles calculations and the non-equilibrium Green’s function formalisms, we decipher the structural, electronic, and transport properties of boron phosphide (BP) with hydrogenation. Hydrogenated BP monolayer is an indirect semiconductor with a wide-bandgap of 3.76 eV that is favorable in power devices. We find that the...journal article 2022
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Nokelainen, Johannes (author), Barbiellini, Bernardo (author), Kuriplach, Jan (author), Eijt, S.W.H. (author), Ferragut, Rafael (author), Li, Xin (author), Kothalawala, Veenavee (author), Suzuki, Kosuke (author), Hafiz, Hasnain (author), Bansil, Arun (author)Reduction-oxidation (redox) reactions that transfer conduction electrons from the anode to the cathode are the fundamental processes responsible for generating power in Li-ion batteries. Electronic and microstructural features of the cathode material are controlled by the nature of the redox orbitals and how they respond to Li intercalation....review 2022
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Batashev, I. (author), de Wijs, G. A. (author), van Dijk, N.H. (author), Brück, E.H. (author)The physical properties of the extensively studied Fe<sub>2</sub>P material family, well-known for its promising magnetocaloric qualities are greatly influenced by the unit-cell parameters of this hexagonal system. This sensitivity of the various magnetocaloric properties to structural parameters is particularly important for developing a...journal article 2021
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Ding, Chao (author), Wang, Jian (author), Liu, Tianhan (author), Qin, Hongbo (author), Yang, Daoguo (author), Zhang, Kouchi (author)Full intermetallic compound (IMC) solder joints present fascinating advantages in high-temperature applications. In this study, the mechanical properties and elastic anisotropy of η’-Cu6Sn5 and Cu3Sn intermetallic compounds were investigated using first-principles calculations. The values of single-crystal elastic constants, the elastic (E),...journal article 2021
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Dai, Hanqing (author), Xu, Wenqian (author), Hu, Zhe (author), Chen, Yuanyuan (author), Wei, Xian (author), Yang, Bobo (author), Chen, Zhihao (author), Gu, Jing (author), Yang, Dan (author), Xie, Fengxian (author), Zhang, Wanlu (author), Guo, Ruiqian (author), Zhang, Kouchi (author), Wei, Wei (author)All-solid-state sodium-ion batteries (SIBs) possess the advantages of rich resources, low price, and high security, which are one of the best alternatives for large-scale energy storage systems in the future. Also, the chalcogenide solid electrolytes (CSEs) of SIBs have the characteristics of excellent room-temperature ionic conductivity (10...review 2020
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Feng, Chuang (author), Qin, Hongbo (author), Yang, Daoguo (author), Zhang, Kouchi (author)CH <sub>2</sub> O is a common toxic gas molecule that can cause asthma and dermatitis in humans. In this study the adsorption behaviors of the CH <sub>2</sub> O adsorbed on the boron nitride (BN), aluminum nitride (AlN), gallium nitride (GaN), indium nitride (InN), boron phosphide (BP), and phosphorus (P) monolayers were investigated using...journal article 2019
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Li, Bo (author), Zhang, Shizhe (author), Li, Qiu (author), Li, Neng (author), Yuan, Bo (author), Chen, Wei (author), Brouwers, H.J.H. (author), Yu, Qingliang (author)The uptake mechanism of heavy metal ions in layered double hydroxides (LDHs) is investigated in this paper via solid-solution exchange experiments and first principle study. The uptake capacities of C-LDHs for heavy metal ions from solutions are experimentally investigated and the structures of LDHs doped with various heavy metal ions are...journal article 2019
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Yang, Huiru (author), Wang, Zeping (author), Ye, H. (author), Zhang, Kai (author), Chen, X. (author), Zhang, Kouchi (author)Sensitive materials for formaldehyde (HCHO) sensor need high sensitivity and selectivity. The research on two dimensional (2D) sensitive material is growing, and most studies focus on the pristine or modified graphene. So it is essential to introduce other 2D materials into HCHO gas sensor. In this report, the adsorption behaviors of organic...journal article 2018
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Smith, A.L. (author), Guéneau, C (author), Flèche, J. L. (author), Chatain, S. (author), Beneš, O. (author), Konings, R. (author)A thermodynamic model for the Na-O system was developed for the first time using the CALPHAD method after review of the structural, thermodynamic, and phase diagram data available on this system. Differential Scanning Calorimetry measurements were moreover performed to assess the phase equilibria and liquidus temperature in the Na<sub>2</sub...journal article 2017
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Tirumalasetty, G.K. (author), Fang, C.M. (author), Jansen, J. (author), Yokosawa, T. (author), Boeije, M.J.F. (author), Sietsma, J. (author), Van Huis, M.A. (author), Zandbergen, H.W. (author)Chromium (Cr), Manganese (Mn), and Carbon (C) are well known alloying elements used in technologically important alloy steels and advanced high strength steels. It is known that binary CrCx and MnCx carbides can be formed in steels, but in this study we reveal for the first time that Cr and Mn were found combined in novel ternary cementite type ...journal article 2014
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Zhu, G. (author)Aerospace aluminium alloys (7xxx and 2xxx series Al alloy) is one of the important Al alloys in our life. The recycling of aerospace Al alloy plays a significant role in sustainable development of Al industry. The fibre reinforced metal laminates GLARE including 67 wt.% 2024 Al alloy was used as upper fuselage in Airbus A380, but the solution...doctoral thesis 2012
Searched for: subject%3A%22first%255C+principles%255C+calculations%22
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