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Synergistic effect of bonding heterogeneity and phonon localization in introducing excellent thermoelectric properties in layered heteroanionic NdZnSbO material

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journal of Energy Chemistry 2025年第1期100卷 259-272页

作者： Da wan Shuwei Tang Shulin Bai Xiaodong Li Peng Ai wanrong Guo Tuo Zheng College of Materials Science and Engineering Liaoning Technical University Faculty of Chemistry Northeast Normal University

Layered rare-earth metal oxides, harnessing the dual properties of oxides and two-dimensional layered materials, exhibit remarkable thermal stability and quantum confinement effects. Therefore, this work adopts the first-principles calculation combined with the Boltzmann transport theory to predict the thermoelectric properties of NdZnSbO compound. The coexistence of weak interlayer van der Waals interactions, robust intralayer ionic bonding, and partial covalent bonding leads to remarkable bonding heterogeneity, which engenders pronounced phonon scattering and imposes constraints on thermal transport along the out-of-plane direction. The weakened chemical bonds induced by the antibonding states, together with the rattling-like behavior of the Zn atom, culminate in the profound anharmonicity in the layered NdZnSbO compound. The weakening bond and heavy element contribute to the softness of phonon modes, which significantly diminishes the phonon group velocity. The redistribution-dominated four-phonon scattering process spans a large optical gap, which effectively reduces the lattice thermal conductivity. The NdZnSbO compound exhibits direct semiconductor characteristic with a bandgap of 0.73 e V by adopting the Heyd-Scuseria-Ernzerhof(HSE06) functional in combination with spin–orbit coupling(SOC) effect. The multi-valley feature of NdZnSbO compound augur favorably for band degeneracy, thus amplifying the power factor. Consequently, an optimal figure-of-merit(ZT) of 3.40 at 900 K is achieved for the n-type NdZnSbO compound. The present study delves deeply insights into the origins for the low thermal conductivity of NdZnSbO compound and proposes an optimization scheme to enhance overall thermoelectric performance.

关键词： Bond strength (chemical)

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Numerical simulation of local and global mixing/segregation characteristics in a gas–solid fluidized bed

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Chinese journal of Chemical Engineering 2022年第4期35卷 72-86页

作者： Zhen wan Youjun Lu State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong UniversityXi’an 710049China

Researches on solids mixing and segregation are of great significance for the operation and design of fluidized bed *** this paper,the local and global mixing and segregation characteristics of binary mixtures were investigated in a gas–solid fluidized bed by computational fluid dynamics-discrete element method(CFD-DEM)coupled approach.A methodology based on solids mixing entropy was developed to quantitatively calculate the mixing degree and time of the *** mixing curves of global mixing entropy were acquired,and the distribution maps of local mixing entropy and mixing time were also *** comparing different operating conditions,the effects of superficial gas velocity,particle density ratio and size ratio on mixing/segregation behavior were *** showed that for the partial mixing state,the fluidized bed can be divided into three parts along the bed height:complete segregation area,transition area and stable mixing *** areas showed different mixing/segregation *** gas velocity promoted the local and global mixing of binary *** increase in particle density ratio and size ratio enlarged the complete segregation area,reduced the mixing degree and increased the mixing time in the stable mixing area.

关键词： Discrete element method Solids mixing Binary mixtures Fluidized bed

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Method for multi-attribute group decision-making based on the compromise weights

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journal of Systems Engineering and Electronics 2010年第4期21卷 591-597页

作者： Shengbao Yao wan'an Cui School of Business Administration Zhongnan University of Economics and Law Wuhan 430073 P. R. China College of Management Guangxi University for Nationalities Nanning 530006 P. R. China

Multi-attribute group decision-making problems are considered where information on both attribute weights and value scores of consequences is *** group decision analysis,if preference information about alternatives is provided by participants,it should be verified whether there exist compromise weights that can support all the preference *** different compromise weight vectors may differ for the ranking of the *** the case that compromise weights exist,the method is proposed to find out all the compromise weight vectors in order to rank the *** on the new feasible domain of attribute weights determined by all the compromise weight vectors and the incomplete information on value scores of consequences,dominance relations between alternatives are checked by a nonlinear goal programming model which can be transformed into a linear one by adopting a *** checked dominance relations uniformly hold for all compromise weight vectors and the incomplete information on value scores of consequences.A final ranking of the alternatives can be obtained by aggregating these dominance relations.

关键词： group decision-making incomplete information preference relation compromise weight.

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Effect of stress ratio on HCF and VHCF properties at temperatures of 20 °C and 700 °C for nickel-based wrought superalloy GH3617M

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Chinese journal of Aeronautics 2019年第9期32卷 2199-2210页

作者： Aoshuang wan junj.ang XIONG School of Transportation Science and Engineering Beihang University

This paper attempts to investigate the effects of stress ratio and high temperature on the HCF(high-cycle-fatigue) and VHCF(very-high-cycle-fatigue) behaviors of nickel-based wrought superalloy GH3617 M. Fatigue tests over the full HCF and VHCF regimes were conducted on superalloy GH3617 M subjected to constant-amplitude loading at five stress ratios of -1, -0.5, 0,0.4, and 0.8 in environments of 20 °C and 700 °C temperatures. From experimental observation and fractographic analysis, fatigue mechanisms were deduced to reveal the synergistic interaction between high temperature and stress ratio on the HCF and VHCF behaviors of superalloy GH3617 M. A phenomenological model was crafted from available fatigue design knowledge to evaluate the synergistic interaction, and a good correlation between predictions and experiments has been achieved.

关键词： High cycle fatigue High-temperature Nickel-based superalloy Stress ratio Very high cycle fatigue

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High-throughput computational screening of oxide double perovskites for optoelectronic and photocatalysis applications

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journal of Energy Chemistry 2021年第6期30卷 351-358,I0009页

作者： Xiaowei j.ang wan-j.an Yin College of Energy Soochow Institute for Energy and Materials InnovationS(SIEMIS)Soochow UniversitySuzhou 215006JiangsuChina Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of j.angsu Province Soochow UniversitySuzhou 215006JiangsuChina Key Lab of Advanced Optical Manufacturing Technologies of j.angsu Province&Key Lab of Modern Optical Technologies of Education Ministry of China Soochow UniversitySuzhou 215006JiangsuChina

Oxide double perovskites A2 B’B"O6 are a class of emerging materials in the fields of optoelectronics and *** to the chemical flexibilities of perovskite structures,there are multiple elemental combinations of cations A,B’,and B",which leading to tremendous *** this study,we comprehensively screened stable oxide double perovskite A2 B’B"O6 from a pool of 2,018 perovskite candidates using a high-throughput computational *** considering a tolerance factor(t)-octahedral factor(μ) phase diagram,138 candidates with Fm 3 m, P21/c,and R3 c phases were selected and systematically studied via first-principles calculations based on density functional *** screening procedure finally predicted the existence of 21 stable perovskites,and 14 among them have never been *** with existing experimental results demonstrates that the prediction accuracy for perovskite formability is approximately 90%.The predicted oxide double perovskites exhibit quasi-direct bandgaps ranging from 0 to 4.4 eV with a significantly small direct-indirect bandgap difference,balanced electron and hole effective masses,and strong optical *** newly predicted oxide double perovskites may enlarge the pool of material candidates for applications in optoelectronics and *** study provides a route for computational screening of novel perovskites for functional applications.

关键词： Oxide double perovskites First-principles calculations High-throughput Optoelectronics Photocatalysis

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Effect of alloying on the carrier dynamics in high-performance perovskite solar cells

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journal of Energy Chemistry 2022年第5期31卷 267-274页

作者： jing wang wan-j.an Yin College of Energy Soochow Institute for Energy and Materials InnovationS(SIEMIS)Soochow UniversitySuzhou 215006JiangsuChina j.angsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies Soochow UniversitySuzhou 215006JiangsuChina Light Industry Institute of Electrochemical Power Sources Soochow UniversitySuzhou 215006JiangsuChina

High-efficiency solar cells often require light absorbers prepared from alloys, such as Cd Te_(1-x)Se_(x),CuIn_(x)Ga_(1-x)Se_(2), Cu_(2)ZnSnS_(4-x)Se_(x), and(Cs_(x)FA_(1-x))Pb(I_(1-y)Br_(y))_(3). However, how alloying affects solar cell performance is poorly understood, and determining common features associated with alloying is of significant interest. Herein, we studied the correlation between the A/X site compositional ratio and the photogenerated carrier dynamics using mixed halide perovskites(Cs_(x)FA_(1-x))Pb(I_(1-y)Br_(y))_(3)as *** molecular dynamics calculations demonstrated that charge carrier recombination is highly sensitive to the compositional ratio at the A/X-site. The enhanced lifetime is attributable to the suppression of atomic fluctuations, the weakening of electron-phonon coupling, and a reduction in the electrontransition probability between band edges. The optimal Br concentration was determined to be ~18%, in agreement with experimental observations. This study not only advances our understanding of why mixed perovskites usually exhibit superior experimental photoelectric properties, but also provides a route for optimizing the carrier lifetimes and efficiencies of perovskite solar cells.

关键词： Alloy Nonradiative recombination Mixed-element perovskites Perovskite solar cell

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2022 Emerging Investigator Issue of Science China Chemistry

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Science China Chemistry 2022年第11期65卷 2045-2050页

作者： Li-jun wan Institute of Chemistry Chinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

It is always my pleasure to introduce and promote young scientists to the scientific *** this end,Science China Chemistry(SCC)organized special issues for emerging investigators,namely Emerging Investigator Issue[1,2].Starting from 2020,these issues published innovative research work from young scientists who are at an early stage of their independent research *** results in these papers have attracted widespread attention and all authors are highly evaluated by the editorial board.

关键词： Issue young innovative

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Peritidal carbonate cycles induced by carbonate productivity variations:A conceptual model for an isolated Early Triassic greenhouse platform in South China

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journal of Palaeogeography 2014年第2期3卷 115-126页

作者： wan Yang Dan j.Lehrmann Geology and Geophysics Program Missouri University of Science and Technology Department of Geosciences Trinity University

Eustasy has commonly been invoked to explain peritidal carbonate cyclicity,but is difficult to explain cycles formed in a greenhouse climate when eustasy is *** propose that peritidal cycles on an Early Triassic isolated carbonate platform in Guizhou,South China,were formed by hierarchical carbonate productivity *** of the 149 shallowing-upward cycles are typically terminated by flooding over intertidal facies and contain rare supratidal facies and no prolonged subaerial ***-diversity benthos in the platform interior during the post-end-Permian biotic recovery were sensitive to environmental perturbations,which caused variations in benthic sediment productivity in the subtidal carbonate *** perturbations may be driven by changes in salinity and degree of eutrophication,or repeated platform mini-drowning by anoxic and/or CO2-charged deep water upwelled onto the *** were modulated by Milankovitch orbitally-driven climatic and oceanographic factors as suggested by the hierarchical stacking pattern and spectral signals of these cycles.A one-dimensional conceptual model shows that hierarchical productivity variations alone may generate hierarchical peritidal carbonate cycles under conditions of constant subsidence and no sea-level fluctuation.

关键词： carbonate peritidal cycle productivity climate Triassic South China

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Evaluation on Moisture Resistance of Asphalt Mixture with Active Mineral Powder

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武汉理工大学学报 2010年第17期32卷 210-214页

作者： XIE j WU S P wan L Key Laboratory of Silicate Materials Science and Engineering Wuhan University of TechnologyWuhan 430070China

A new type of filler named 'active mineral powder' (AMP) was introduced and applied in asphalt mixture in order to improve the adhesive property of gneiss or granite aggregates and asphalt. The treated mixtures contained 2% AMP by weight of the total aggregates as filler. The moisture stabilization properties of various combined mixtures were analyzed using the adhesive test,Marshall stability and indirect tensile strength tests. Five frost-thaw cycles test was conducted to further investigate the effect of active filler on asphalt mixtures in the indirect tensile strength experiment. The results show that active filler improves the moisture stability of mixtures with gneiss and granite. The active mechanism of AMP was also discussed in this paper.

关键词： gneiss granite moisture destruction active mineral powder

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Microstructure and Peritectic Reaction within As-solidified Mg-Zn-Y Alloy

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journal of Materials Science & Technology 2008年第3期24卷 317-320页

作者： Diqing wan Gencang YANG State Key Laboratory of Solidification Processing Northwestern Polytechnial University Xi＇an 710072 China

An investigation on the microstructure and peritectic reaction involving icosahedra phase （I-phase） and crystalline phase （W-phase） within Mg-Zn-Y alloy during conventional solidification technology and rapid quenching was carried out, The solidification process of the peritectic reaction is discussed in details, It is shown that there is no obvious crystallographic relationship between the W-phase and I-phase during the solidification of Mg-Zn-Y alloy.

关键词： Mg-Zn-Y alloys I-phase Peritectic microstructures Solidification

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