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Effect of liquid-liquid structure transition on solidification of Sn-Bi alloys 被引量:6
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作者 祖方遒 周兵 +3 位作者 李先芬 益汛 陈轶平 孙其强 《中国有色金属学会会刊:英文版》 EI CSCD 2007年第5期893-897,共5页
The effect of the liquid-liquid structure transition(L-LST) on the solidification behaviors and morphologies of Sn-Bi alloys was studied further. The results show that the undercooling of the primary and eutectic phas... The effect of the liquid-liquid structure transition(L-LST) on the solidification behaviors and morphologies of Sn-Bi alloys was studied further. The results show that the undercooling of the primary and eutectic phase increases and the microstructure becomes finer after solidifying from the melt experiencing the L-LST. In the meantime, in hypoeutectic alloy, when solidifying from the melt experiencing the L-LST, the morphology of primary phase changes from the fir-tree crystal into the equiaxed crystal, and less primary phase and more eutectic structure are observed. Moreover, in eutectic alloy, the spacing of eutectic phase decreases markedly. These investigations would be beneficial to further exploration of the correlation between the melt structure and the micro mechanism of solidification. 展开更多
关键词 液体结构 过冷现象 凝固结构 SN-BI合金
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From VIB‑to VB‑Group Transition Metal Disulfides:Structure Engineering Modulation for Superior Electromagnetic Wave Absorption 被引量:1
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作者 Junye Cheng Yongheng Jin +10 位作者 Jinghan Zhao Qi Jing Bailong Gu Jialiang Wei Shenghui Yi Mingming Li Wanli Nie Qinghua Qin Deqing Zhang Guangping Zheng Renchao Che 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第2期218-257,共40页
The laminated transition metal disulfides(TMDs),which are well known as typical two-dimensional(2D)semiconductive materials,possess a unique layered structure,leading to their wide-spread applications in various field... The laminated transition metal disulfides(TMDs),which are well known as typical two-dimensional(2D)semiconductive materials,possess a unique layered structure,leading to their wide-spread applications in various fields,such as catalysis,energy storage,sensing,etc.In recent years,a lot of research work on TMDs based functional materials in the fields of electromagnetic wave absorption(EMA)has been carried out.Therefore,it is of great significance to elaborate the influence of TMDs on EMA in time to speed up the application.In this review,recent advances in the development of electromagnetic wave(EMW)absorbers based on TMDs,ranging from the VIB group to the VB group are summarized.Their compositions,microstructures,electronic properties,and synthesis methods are presented in detail.Particularly,the modulation of structure engineering from the aspects of heterostructures,defects,morphologies and phases are systematically summarized,focusing on optimizing impedance matching and increasing dielectric and magnetic losses in the EMA materials with tunable EMW absorption performance.Milestones as well as the challenges are also identified to guide the design of new TMDs based dielectric EMA materials with high performance. 展开更多
关键词 transition metal disulfides Electromagnetic wave absorption Impedance matching structure engineering modulation
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Crystal structure,phase transitions,and thermodynamic properties of magnesium metavanadate(MgV_(2)O_(6)) 被引量:1
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作者 Guishang Pei Cheng Pan +2 位作者 Dapeng Zhong Junyi Xiang Xuewei Lv 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2024年第4期1449-1460,共12页
As a promising anode material for magnesium ion rechargeable batteries,magnesium metavanadate(MgV_(2)O_(6))has attracted considerable research interest in recent years.A MgV_(2)O_(6)sample was synthesized via a facile... As a promising anode material for magnesium ion rechargeable batteries,magnesium metavanadate(MgV_(2)O_(6))has attracted considerable research interest in recent years.A MgV_(2)O_(6)sample was synthesized via a facile solid-state reaction by multistep-firing stoichiometric mixtures of MgO and V2O5 powder under an air atmosphere.The solid-state phase transition fromα-MgV_(2)O_(6)toβ-MgV_(2)O_(6)occurred at 841 K and the enthalpy change was 4.37±0.04 kJ/mol.The endothermic effect at 1014 K and the enthalpy change was 26.54±0.26 kJ/mol,which is related to the incongruent melting ofβ-MgV_(2)O_(6).In situ XRD was performed to investigate phase transition of the as-prepared MgV_(2)O_(6)at high temperatures.The cell parameters obtained by Rietveld refinement indicated that it crystallizes in a monoclinic system with the C2/m space group,and the lattice parameters of a=9.280 A°,b=3.501 A°,c=6.731 A°,β=111.76°.The solid-state phase transition fromα-MgV_(2)O_(6)toβ-MgV_(2)O_(6)was further studied by thermal kinetics,indicating that this process is controlled first by a fibril-like mechanism and then by a spherulitic-type mechanism with an increasing heating rate.Additionally,the enthalpy change of MgV_(2)O_(6)at high temperatures was measured utilizing the drop calorimetry,heat capacity was calculated and given as:Cp=208.3+0.03583T-4809000T^(−2)(298-923 K)(J mol^(−1)K^(−1)),the high-temperature heat capacity can be used to calculate Gibbs free energy of MgV_(2)O_(6)at high temperatures. 展开更多
关键词 MgV_(2)O_(6) Crystal structure Phase transitions Thermodynamic functions
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Pressure-induced magnetic phase and structural transition in SmSb_(2)
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作者 李涛 王舒阳 +3 位作者 陈绪亮 陈春华 房勇 杨昭荣 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第6期473-478,共6页
Motivated by the recent discovery of unconventional superconductivity around a magnetic quantum critical point in pressurized CeSb_(2),here we present a high-pressure study of an isostructural antiferromagnetic(AFM) S... Motivated by the recent discovery of unconventional superconductivity around a magnetic quantum critical point in pressurized CeSb_(2),here we present a high-pressure study of an isostructural antiferromagnetic(AFM) SmSb_(2) through electrical transport and synchrotron x-ray diffraction measurements.At P_(C)~2.5 GPa,we found a pressure-induced magnetic phase transition accompanied by a Cmca→P4/nmm structural phase transition.In the pristine AFM phase below P_(C),the AFM transition temperature of SmSb_(2) is insensitive to pressure;in the emergent magnetic phase above P_(C),however,the magnetic critical temperature increases rapidly with increasing pressure.In addition,at ambient pressure,the magnetoresistivity(MR) of SmSb_(2) increases suddenly upon cooling below the AFM transition temperature and presents linear nonsaturating behavior under high field at 2 K.With increasing pressure above P_(C),the MR behavior remains similar to that observed at ambient pressure,both in terms of temperature-and field-dependent MR.This leads us to argue an AFM-like state for SmSb_(2) above P_(C).Within the investigated pressure of up to 45.3 GPa and the temperature of down to 1.8 K,we found no signature of superconductivity in SmSb_(2). 展开更多
关键词 high pressure ANTIFERROMAGNET MAGNETORESISTIVITY structural transition
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Direct observation of ordered-disordered structural transition of MoS_(2)-confined ionic liquids
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作者 Yumiao Lu Weilu Ding +4 位作者 Kun Li Yanlei Wang Bobo Cao Ruirui He Hongyan He 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2024年第8期126-132,共7页
Ionic liquids(ILs)are an emerging class of media of fundamental importance for chemical engineering,especially due to their interaction with solid surfaces.Here,we explore the growth phenomenon of surface-confined ILs... Ionic liquids(ILs)are an emerging class of media of fundamental importance for chemical engineering,especially due to their interaction with solid surfaces.Here,we explore the growth phenomenon of surface-confined ILs and reveal a peculiar structural transition behavior from order to disorder above a threshold thickness.This behavior can be explained by the variation of interfacial forces with increasing distance from the solid surface.Direct structural observation of different ILs highlights the influence of the ionic structure on the growth process.Notably,the length of the alkyl chain in the cation is found to be a determining factor for the ordering trend.Also,the thermal stability of surface-confined ILs is investigated in depth by controlling annealing treatments.It is found that the ordered monolayer ILs exhibit high robustness against high temperatures.Our findings provide new perspectives on the properties of surface-confined ILs and open up potential avenues for manipulating the structures of nanometer-thick IL films for various applications. 展开更多
关键词 Ionic liquids(ILs) Surface-confined ILs structural transition Thermal stability Interfacial forces
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Structural Design of Roadbed and Pavement in Transition Section of Roads and Bridges
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作者 Bai Fan 《Journal of World Architecture》 2024年第4期21-26,共6页
As the lifeline of social development,road and bridge projects are the main channel to realize resource transportation and economic circulation.Ensuring the quality of road and bridge project construction is crucial f... As the lifeline of social development,road and bridge projects are the main channel to realize resource transportation and economic circulation.Ensuring the quality of road and bridge project construction is crucial for the development of society,the economy,and people’s livelihoods.This paper studies the design of roadbed pavement structures in road and bridge transition sections.It aims to provide technical references and significance for China’s road and bridge engineering design and construction units,promoting scientific and standardized design in these actions.This will contribute to the safety and stable operation of road and bridge projects,offering effective technical support.Furthermore,it seeks to foster the sustainable and healthy development of China’s road and bridge engineering on a macro level. 展开更多
关键词 Road and bridge transition section Roadbed pavement structure design Lap plate Easing transition section Drainage system
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Pressure-induced phase transition and electronic structure evolution in layered semimetal HfTe_(2)
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作者 张美光 陈磊 +4 位作者 冯龙 拓换换 张云 魏群 李培芳 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第8期349-354,共6页
Motivated by the recent experimental work,the pressure-induced structural transition of well-known two-dimensional(2D)1T-Hf Te_(2)was investigated up to 50 GPa through the advanced CALYPSO structure search technique c... Motivated by the recent experimental work,the pressure-induced structural transition of well-known two-dimensional(2D)1T-Hf Te_(2)was investigated up to 50 GPa through the advanced CALYPSO structure search technique combined with the first-principles calculations.Our calculations suggested that the 1T-Hf Te_(2)will first transform to C2/m phase at 3.6 GPa with a volume reduction of 7.6%and then to P62m phase at 9.6 GPa with a volume collapse of 4.6%.The occurrences of 3D C2/m and P62m phases mainly originated from the enhanced Te-Te interlayer coupling and the drastic distortions of Hf-Te polyhedrons in P3m1 phase under compression.Concomitantly,the coordination number of Hf atoms increased from six in P3m1 to eight in C2/m and eventually to nine in P62m at elevated pressure.The metallic and semimetallic nature of C2/m and P62m phases were characterized,and the evidence of the reinforced covalent interactions of Te-Hf and Te-Te orbitals in these two novel high-pressure phases were manifested by the atom-projected electronic DOS and Bader charge. 展开更多
关键词 transition metal dichalcogenides pressure-induced phase transition crystal structure electronic structure
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Probing electronic structures of transition metal complexes using electron paramagnetic resonance spectroscopy
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作者 Shengfa Ye 《Magnetic Resonance Letters》 2023年第1期43-60,I0003,共19页
Electron paramagnetic resonance(EPR)or electron spin resonance(ESR)has been widely employed to characterize transition metal complexes.However,because of the high degree of complexity of transition metal EPR spectra,h... Electron paramagnetic resonance(EPR)or electron spin resonance(ESR)has been widely employed to characterize transition metal complexes.However,because of the high degree of complexity of transition metal EPR spectra,how to extract the underlying electronicstructure information inevitably poses a major challenge to beginners,in particular for systems with S>1/2.In fact,the physical principles of transition metal EPR have long been well-established and since 1970s a series of dedicated voluminous monographs have been published already.Not surprisingly,they are not appropriate stating points for novices to grasp a panorama of the profound theory prior to scrutinizing in-depth references.The present review aims to fill this gap to provide a perspective of transition metal EPR and unveil some peculiar subtleties thereof on the basis of our recent work. 展开更多
关键词 EPR Electronic structures transition metal complexes Spin Hamiltonian
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Molecular dynamics simulation of relationship between local structure and dynamics during glass transition of Mg_7Zn_3 alloy 被引量:2
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作者 侯兆阳 刘让苏 +2 位作者 徐春龙 帅学敏 舒瑜 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2014年第4期1086-1093,共8页
The rapid solidification process of Mg7Zn3 alloy was simulated by the molecular dynamics method. The relationship between the local structure and the dynamics during the liquid-glass transition was deeply investigated... The rapid solidification process of Mg7Zn3 alloy was simulated by the molecular dynamics method. The relationship between the local structure and the dynamics during the liquid-glass transition was deeply investigated. It was found that the Mg-centered FK polyhedron and the Zn-centered icosahedron play a critical role in the formation of Mg7Zn3 metallic glass. The self-diffusion coefficients of Mg and Zn atoms deviate from the Arrhenius law near the melting temperature and then satisfy the power law. According to the time correlation functions of mean-square displacement, incoherent intermediate scattering function and non-Gaussian parameter, it was found that the β-relaxation in Mg7Zn3 supercooled liquid becomes more and more evident with decreasing temperature, and the α-relaxation time rapidly increases in the VFT law. Moreover, the smaller Zn atom has a faster relaxation behavior than the Mg atom. Some local atomic structures with short-range order have lower mobility, and they play a critical role in the appearance of cage effect in theβ-relaxation regime. The dynamics deviates from the Arrhenius law just at the temperature as the number of local atomic structures begins to rapidly increase. The dynamic glass transition temperature (Tc) is close to the glass transition point in structure (TgStr). 展开更多
关键词 Mg7Zn3 alloy glass transition DYNAMICS structural relaxation molecular dynamics simulation
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Atomically Substitutional Engineering of Transition Metal Dichalcogenide Layers for Enhancing Tailored Properties and Superior Applications
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作者 Zhaosu Liu Si Yin Tee +1 位作者 Guijian Guan Ming‑Yong Han 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第5期248-284,共37页
Transition metal dichalcogenides(TMDs)are a promising class of layered materials in the post-graphene era,with extensive research attention due to their diverse alternative elements and fascinating semiconductor behav... Transition metal dichalcogenides(TMDs)are a promising class of layered materials in the post-graphene era,with extensive research attention due to their diverse alternative elements and fascinating semiconductor behavior.Binary MX2 layers with different metal and/or chalcogen elements have similar structural parameters but varied optoelectronic properties,providing opportunities for atomically substitutional engineering via partial alteration of metal or/and chalcogenide atoms to produce ternary or quaternary TMDs.The resulting multinary TMD layers still maintain structural integrity and homogeneity while achieving tunable(opto)electronic properties across a full range of composition with arbitrary ratios of introduced metal or chalcogen to original counterparts(0–100%).Atomic substitution in TMD layers offers new adjustable degrees of freedom for tailoring crystal phase,band alignment/structure,carrier density,and surface reactive activity,enabling novel and promising applications.This review comprehensively elaborates on atomically substitutional engineering in TMD layers,including theoretical foundations,synthetic strategies,tailored properties,and superior applications.The emerging type of ternary TMDs,Janus TMDs,is presented specifically to highlight their typical compounds,fabrication methods,and potential applications.Finally,opportunities and challenges for further development of multinary TMDs are envisioned to expedite the evolution of this pivotal field. 展开更多
关键词 transition metal dichalcogenides Atomic substitution Tailored structure Tunable bandgap Enhanced applications
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Micro-structure and Macro-performance:Surface Layer Evolution of Concrete under Long-term Exposure in Harsh Plateau Climate
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作者 CHEN Xin CUI Anqi +4 位作者 ZHENG Haitao YANG Wencui HUANG Xin GE Yong LI Lihui 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS CSCD 2024年第6期1496-1506,共11页
We conducted a series tests on surface layers of plateau concrete at the ages of 180 and 540 days,including the most superficial cement paste,the 5 mm thick surface mortar,and the 50 mm thick surface concrete.Thermogr... We conducted a series tests on surface layers of plateau concrete at the ages of 180 and 540 days,including the most superficial cement paste,the 5 mm thick surface mortar,and the 50 mm thick surface concrete.Thermogravimetry and nitrogen absorption porosimetry on cement past,mercury intrusion porosimetry on mortar,and microhardness test on interface transition zone between mortar and coarse aggregate were conducted to evaluate the hydration degree and characterize the micro-structure.Whilst,tests for the rebound strength,abrasion resistance,and chloride ion impenetrability of concrete were conducted to assess the macro-performance.The experimental results show that,affected by the harsh plateau climate,outward surfaces have lower hydration degrees and worse pore structure than inward surfaces.As the hydration of concrete surface is ongoing after the age of 180 days,both the micro-structure and the macro-performance are continuously improved.In the long-term,either the orientation or the depth towards surface does not significantly affect concrete performance.Surface carbonation brings positive effects on mechanical properties but negative effects on the durability.Additionally,standard test result of chloride ion impenetrability is found significantly affected by the atmospheric pressure.For a same batch of concrete,charge passed in plateau regions is obviously lower than that in common regions. 展开更多
关键词 CONCRETE pore structure interface transition zone mechanical property chloride ion impenetrability PLATEAU
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Suppression of Co(Ⅱ)ion deposition and hazards:Regulation of SEI film composition and structure
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作者 Jiaqi Zhan Mingzhu Liu +4 位作者 Yutian Xie Jiarong He Hebing Zhou Lidan Xing Weishan Li 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第2期259-265,I0007,共8页
Despite the presence of Li F components in the solid electrolyte interphase(SEI)formed on the graphite anode surface by conventional electrolyte,these Li F components primarily exist in an amorphous state,rendering th... Despite the presence of Li F components in the solid electrolyte interphase(SEI)formed on the graphite anode surface by conventional electrolyte,these Li F components primarily exist in an amorphous state,rendering them incapable of effectively inhibiting the exchange reaction between lithium ions and transition metal ions in the electrolyte.Consequently,nearly all lithium ions within the SEI film are replaced by transition metal ions,resulting in an increase in interphacial impedance and a decrease in stability.Herein,we demonstrate that the SEI film,constructed by fluoroethylene carbonate(FEC)additive rich in crystalline Li F,effectively inhibits the undesired Li^(+)/Co^(2+)ion exchange reaction,thereby suppressing the deposition of cobalt compounds and metallic cobalt.Furthermore,the deposited cobalt compounds exhibit enhanced structural stability and reduced catalytic activity with minimal impact on the interphacial stability of the graphite anode.Our findings reveal the crucial influence of SEI film composition and structure on the deposition and hazards associated with transition metal ions,providing valuable guidance for designing next-generation electrolytes. 展开更多
关键词 Lithium-ion batteries transition metal ions SEI film Composition and structure
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A Hybrid Level Set Optimization Design Method of Functionally Graded Cellular Structures Considering Connectivity
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作者 Yan Dong Kang Zhao +1 位作者 Liang Gao Hao Li 《Computers, Materials & Continua》 SCIE EI 2024年第4期1-18,共18页
With the continuous advancement in topology optimization and additive manufacturing(AM)technology,the capability to fabricate functionally graded materials and intricate cellular structures with spatially varying micr... With the continuous advancement in topology optimization and additive manufacturing(AM)technology,the capability to fabricate functionally graded materials and intricate cellular structures with spatially varying microstructures has grown significantly.However,a critical challenge is encountered in the design of these structures–the absence of robust interface connections between adjacent microstructures,potentially resulting in diminished efficiency or macroscopic failure.A Hybrid Level Set Method(HLSM)is proposed,specifically designed to enhance connectivity among non-uniform microstructures,contributing to the design of functionally graded cellular structures.The HLSM introduces a pioneering algorithm for effectively blending heterogeneous microstructure interfaces.Initially,an interpolation algorithm is presented to construct transition microstructures seamlessly connected on both sides.Subsequently,the algorithm enables the morphing of non-uniform unit cells to seamlessly adapt to interconnected adjacent microstructures.The method,seamlessly integrated into a multi-scale topology optimization framework using the level set method,exhibits its efficacy through numerical examples,showcasing its prowess in optimizing 2D and 3D functionally graded materials(FGM)and multi-scale topology optimization.In essence,the pressing issue of interface connections in complex structure design is not only addressed but also a robust methodology is introduced,substantiated by numerical evidence,advancing optimization capabilities in the realm of functionally graded materials and cellular structures. 展开更多
关键词 Hybrid level set method functionally graded cellular structure CONNECTIVITY interpolated transition optimization design
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Water Photomolecular Evaporation Due to Light-Mediated Ortho-Para Spin Transitions
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作者 Sergey Pershin Irina Bjørnø Michael Grishin 《Open Journal of Applied Sciences》 2024年第8期2201-2206,共6页
Recent discoveries have revealed a groundbreaking phenomenon where light alone, without any thermal input, can induce water evaporation, termed the “photomolecular effect”. This study explores a novel hypothesis tha... Recent discoveries have revealed a groundbreaking phenomenon where light alone, without any thermal input, can induce water evaporation, termed the “photomolecular effect”. This study explores a novel hypothesis that this effect can be explained by ortho-para magnetic spin interactions in water molecules within the water-air interface layer. Water molecules, consisting of hydrogen and oxygen, exhibit different nuclear spin states: ortho-(triplet) and para-(singlet). The interaction of polarized light with these spin states may induce transitions between the rotational levels of ortho- and para-forms due to catalysts like triplet oxygen (O2) in its inhomogeneous magnetic field. Resonance pumping at 532 nm (~18,797 cm−1) due to the transition v1-v2-v3 ~ 0-8-2 (~18,796 cm−1) results in an increase in molecular energy sufficient to overcome intermolecular forces at the water surface, thereby causing evaporation. The proposed ortho-para conversion mechanism involves spin-orbit coupling and specific resonance conditions. This theory provides a quantum mechanical perspective on the photomolecular effect, potentially offering insights into natural processes such as cloud formation and climate modeling, as well as practical applications in solar desalination and industrial drying. Further experimental validation is required to confirm the role of spin interactions in light-induced water evaporation. 展开更多
关键词 Ortho-Para Spin transition Water structure Evaporation Theory Photo Molecular Effect
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RETRACTED: Nuclear Structure Study of Odd-Odd Yttrium Nuclei within Interacting-Boson Fermi-Fermion Model (IBFFM)
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作者 Afrah J. Mohaisen Saad N. Abood 《Journal of Applied Mathematics and Physics》 2024年第6期2020-2031,共12页
Short Retraction NoticeThe paper does not meet the standards of "Journal of Applied Mathematics and Physics". This article has been retracted to straighten the academic record. In making this decision the Ed... Short Retraction NoticeThe paper does not meet the standards of "Journal of Applied Mathematics and Physics". This article has been retracted to straighten the academic record. In making this decision the Editorial Board follows COPE's Retraction Guidelines. The aim is to promote the circulation of scientific research by offering an ideal research publication platform with due consideration of internationally accepted standards on publication ethics. The Editorial Board would like to extend its sincere apologies for any inconvenience this retraction may have caused.Editor guiding this retraction: Prof. Wen-Xiu Ma (EiC of JAMP)The full retraction notice in PDF is preceding the original paper, which is marked "RETRACTED". 展开更多
关键词 Nuclear structure Yttrium Nuclei Interacting Boson-Fermion Model Energy Spectra Electromagnetic transition Rates
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Electronic Structure Investigation of 12442 Iron-Based Superconductors Based on Block-Layer Model
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作者 Jianan Bian Xinyuan Jiang +1 位作者 Yuchen Zou Yiming Yu 《材料科学与工程(中英文B版)》 2024年第1期21-26,共6页
Superconducting transition temperature(Tc),as a crucial parameter,exploring its relationship with various macroscopic and microscopic factors helps to understand the mechanism of high-temperature superconductivity fro... Superconducting transition temperature(Tc),as a crucial parameter,exploring its relationship with various macroscopic and microscopic factors helps to understand the mechanism of high-temperature superconductivity from multiple perspectives,aiding in a multidimensional comprehension of high-temperature superconductivity mechanisms.Drawing inspiration from the block-layer structure models of cuprate superconductors,we computationally investigated the interlayer interaction energies in the 12442-type iron-based superconducting materials AkCa_(2)Fe_(4)As_(4)F_(2)(Ak=K,Rb,Cs)systems based on the block-layer model and explored their relationship with Tc.We observed that an increase in interlayer combinative energy leads to a decrease in Tc,while conversely,a decrease in interlayer combination energy results in an increase in Tc.Further,we found that the contribution of the Fe 3d band structure,especially the 3dz2 orbital,to charge transfer is significant. 展开更多
关键词 Block-layer structural mode iron-based superconductor combinative energy superconducting transition temperature
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Structural phase transition and transport properties in topological material candidate NaZn_(4)As_(3)
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作者 董庆新 阮彬彬 +7 位作者 黄奕飞 王义炎 张黎博 白建利 刘乔宇 程靖雯 任治安 陈根富 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第6期447-453,共7页
We report a comprehensive study on a layered-structure compound of NaZn_(4)As_(3),which has been predicted to be an ideal topological semimetal(TSM) candidate.It is found that NaZn_(4)As_(3) undergoes a structural tra... We report a comprehensive study on a layered-structure compound of NaZn_(4)As_(3),which has been predicted to be an ideal topological semimetal(TSM) candidate.It is found that NaZn_(4)As_(3) undergoes a structural transformation from high temperature rhombohedral to a low temperature monoclinic phase.The electric resistivity exhibits a metal-to-insulatorlike transition at around 100 K,and then develops a plateau at low temperature,which might be related to the protected topologically conducting surface states.Our first-principles calculation confirms further that NaZn_(4)As_(3) is a topological insulator(TI) for both different phases rather than a previously proposed TSM.The Hall resistivity reveals that the hole carriers dominate the transport properties for the whole temperature range investigated.Furthermore,an obvious kink possibly associated to the structure transition has been detected in thermopower around ~ 170 K.The large thermopower and moderate κ indicate that NaZn_(4)As_(3) and/or its derivatives can provide a good platform for optimizing and studying the thermoelectric performance. 展开更多
关键词 structural phase transition THERMOELECTRIC topological materials crystal growth
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Pressure-induced structural transition and low-temperature recovery of sodium pentazolate
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作者 赵梓彤 刘然 +6 位作者 郭琳琳 刘爽 隋明宏 刘波 姚震 王鹏 刘冰冰 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第4期529-533,共5页
Pentazolate compounds have attracted extensive attention as high energy density materials.The synthesis and recovery of pentazolate compounds is of great importance for their potential applications.Here,we report the ... Pentazolate compounds have attracted extensive attention as high energy density materials.The synthesis and recovery of pentazolate compounds is of great importance for their potential applications.Here,we report the synthesis of Pmn2_(1)-NaN_(5)and Pm-Na_(2)N_(5)through compressing and laser heating pure NaN_(3)at~60 GPa.Upon decompression,the pressureinduced structural transition from Pmn2_(1)-NaN_(5)into Cm-NaN_(5)is observed in the pressure range of 14-23 GPa for the first time.The cyclo-N_(5)^(-)can be traced down to 4.7 GPa at room temperature and recovered to ambient pressure under low temperature condition(up to 160 K).The Pm-Na_(2)N_(5)is suggested to decompose into the P4/mmm-NaN_(2)at 23 GPa,and be stable at ambient conditions.This work provides insight into the high-pressure behaviors of pentazolate compounds and an alternative way to stabilize energetic polynitrogen compounds. 展开更多
关键词 sodium pentazolate high pressure laser heating structural transition
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Electronic structures and elastic properties of monolayer and bilayer transition metal dichalcogenides MX_2(M= Mo,W;X= O,S,Se,Te):A comparative first-principles study 被引量:5
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作者 曾范 张卫兵 唐壁玉 《Chinese Physics B》 SCIE EI CAS CSCD 2015年第9期436-443,共8页
First-principle calculations with different exchange-correlation functionals, including LDA, PBE, and vd W-DF functional in the form of opt B88-vd W, have been performed to investigate the electronic and elastic prope... First-principle calculations with different exchange-correlation functionals, including LDA, PBE, and vd W-DF functional in the form of opt B88-vd W, have been performed to investigate the electronic and elastic properties of twodimensional transition metal dichalcogenides(TMDCs) with the formula of MX2(M = Mo, W; X = O, S, Se, Te) in both monolayer and bilayer structures. The calculated band structures show a direct band gap for monolayer TMDCs at the K point except for MoO2 and WO2. When the monolayers are stacked into a bilayer, the reduced indirect band gaps are found except for bilayer WTe2, in which the direct gap is still present at the K point. The calculated in-plane Young moduli are comparable to that of graphene, which promises possible application of TMDCs in future flexible and stretchable electronic devices. We also evaluated the performance of different functionals including LDA, PBE, and opt B88-vd W in describing elastic moduli of TMDCs and found that LDA seems to be the most qualified method. Moreover, our calculations suggest that the Young moduli for bilayers are insensitive to stacking orders and the mechanical coupling between monolayers seems to be negligible. 展开更多
关键词 transition metal dichalcogenides bilayer structures elastic properties electronic structure
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Full-Sized Pore Structure and Fractal Characteristics of Marine-Continental Transitional Shale: A Case Study in Qinshui Basin, North China 被引量:5
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作者 YIN Liangliang GUO Shaobin 《Acta Geologica Sinica(English Edition)》 SCIE CAS CSCD 2019年第3期675-691,共17页
Based on 10 shale samples collected from 4 wells in Qinshui Basin,we investigate the full-sized pore structure and fractal characteristics of Marine-Continental transitional shale by performing organic geochemistry,mi... Based on 10 shale samples collected from 4 wells in Qinshui Basin,we investigate the full-sized pore structure and fractal characteristics of Marine-Continental transitional shale by performing organic geochemistry,mineralogical composition,Nitrogen gas adsorption(N2 adsorption)and Nuclear Magnetic Resonance(NMR)measurements and fractal analysis.Results show that the TOC content of the shale samples is relatively high,with an average value of 2.44wt%,and the thermal evolution is during the mature-over mature stage.The NMR T2 spectrum can be used to characterize the fullsized pore structure characteristics of shale.By combining N2 adsorption pore structure parameters and NMR T2 spectrums,the surface relaxivity of samples are calculated to be between 1.7877 um/s and 5.2272 um/s.On this basis,the T2 spectrums are converted to full-sized pore volume and surface area distribution curves.The statistics show that the pore volume is mainly provided by mesopore,followed by micropore,and the average percentages are 65.04%and 30.83%respectively;the surface area is mainly provided by micropore,followed by mesopore,and the average percentages are 60.8004%and 39.137%respectively;macropore contributes little to pore volume and surface area.The pore structure characteristics of shale have no relationship with TOC,but strong relationships with clay minerals content.NMR fractal dimensions Dmicro and Dmeso have strong positive relationships with the N2 adsorption fractal dimensions D1 and D2 respectively,indicating that Dmicro can be used to characterize the fractal characteristics of pore surface,and Dmeso can be used to characterize the fractal characteristics of pore structure.The shale surface relaxivity is controlled by multiple factors.The increasing of clay mineral content,pore surface area,pore surface fractal dimension and the decreasing of average pore size,will all lead to the decreasing of shale surface relaxivity. 展开更多
关键词 Marine-Continental transitional SHALE nuclear magnetic resonance nitrogen adsorption full-sized PORE structure FRACTAL dimensions
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