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Achieving high carrier mobility and low lattice thermal conductivity in GeTe-based alloys by cationic/anionic co-doping

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Rare Metals 2024年第6期43卷 2784-2795页

作者： Xiao-Qiang Wang Xiao-Quan Hu Jun-Yan Lin Chu-Bin Li Xiao-Tong Yu Qi-Yong Chen Li-Li Xi Qi-Shuo Yang Han Li Ji-Ye Zhang Shuan-Kui Li Kai Guo School of Physics and Materials Science Guangzhou UniversityGuangzhou 510006China Research Center for Advanced Information Materials(CAIM) Huangpu Research&Graduate School of Guangzhou UniversitySino-Singapore Guangzhou Knowledge CityGuangzhou510555China School of Materials Science and Engineering Shanghai UniversityShanghai 200444China Materials Genome Institute Shanghai UniversityShanghai 200444China School of Mechanical and Mining Engineering University of QueenslandBrisbaneQLD 4072Australia Key Laboratory of Si-Based Information Materials&Devices and Integrated Circuits Design Department of Education of Guangdong ProvinceGuangzhou 510006China

TheⅣ-Ⅵcompound GeTe is considered as a promising alternative to the toxic PbTe for high-efficiency mid-temperature thermoelectric ***,pristine GeTe suffers from a high concentration of Ge vacancies,resulting in an excessively high hole concentration(>1×10^(21)cm^(-3)),which greatly limits its thermoelectric *** address this issue,CuBiTe_(2)alloying is introduced to increase the formation energy of Ge vacancies in GeTe,thereby inhibiting the high carrier *** carrier scattering caused by the electronegativity difference between different elements is suppressed due to the similar electronegativity of Cu and Ge atoms.A relatively high hole mobility is obtained,which ultimately leads to a high power ***,by introducing Se as an alloying element at the anionic site in GeTe,dense point defects with mass/strainfield fluctuations are *** contributes to the strengthening of phonon scattering,thereby reducing the lattice thermal conductivity from 1.44 W·m^(-1)·K^(-1)for pristine GeTe to 0.28 W·m^(-1)·K^(-1)for Ge_(0.95)Cu_(0.05)Bi_(0.05)Te_(0.9)Se_(0.15)compound at 623 K.

关键词： GeTe Carrier mobility CuBiTe_(2)alloying lattice thermal conductivity Thermoelectric properties

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Se-alloying reducing lattice thermal conductivity of Ge_(0.95)Bi_(0.05)Te

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Journal of Materials Science & Technology 2022年第11期106卷 249-256页

作者： De-Zhuang Wang Wei-Di Liu Xiao-Lei Shi Han Gao Hao Wu Liang-Cao Yin Yuewen Zhang Yifeng Wang Xueping Wu Qingfeng Liu Zhi-Gang Chen State Key Laboratory of Materials-Oriented Chemical Engineering College of Chemical EngineeringNanjing Tech UniversityNanjing211800China Centre for Future Materials University of Southern QueenslandSpringfield CentralQLD 4300Australia School of Mechanical and Mining Engineering The University of QueenslandBrisbaneQLD 4072Australia Key Laboratory of Material Physics of Ministry of Education School of Physics and MicroelectronicsZhengzhou UniversityZhengzhou450052China College of Materials science and engineering Nanjing Tech UniversityNanjing211800China School of Chemistry and Chemical Engineering Hefei University of TechnologyHefei230009China CAS Key Laboratory of Carbon Materials Institute of Coal ChemistryChinese Academy of SciencesTaiyuan030001China

High lattice thermal conductivity of intrinsic GeTe limits the wide application of GeTe-based ***,the optimization of GeTe-based thermoelectric materials has been focusing on reducing lattice thermal conductivity via strengthening phonon *** this study,we systematically studied thermoelectric properties of Se-alloyed Ge_(0.95) Bi_(0.05) Te via theoretical calculations,structural characterizations,and performance *** results indicate that Se-alloying can induce dense point defects with mass/strain-field fluctuations and correspondingly enhance point defect phonon scattering of the Ge_(0.95) Bi_(0.05) Te ***-alloying might also change chemical bonding strength to introduce resonant states in the base frequency of Ge_(0.95) Bi_(0.05) Te matrix,which can strengthen Umklapp phonon ***,a decreased lattice thermal conductivity from∼1.02 W m^(−1) K^(−1) to∼0.65 W m^(−1) K^(−1) at 723 K is obtained in Ge_(0.95) Bi_(0.05) Te_(1-x) Se_(x) pellets with increasing the Se content from 0 to 0.3.A peak figure of merit of∼1.6 at 723 K is achieved in Ge_(0.95) Bi_(0.05) Te_(0.7) Se_(0.3) pellet,which is∼77%higher than that of pristine *** study extends the understanding on the thermoelectric performance of GeTe.

关键词： Thermoelectric GeTe Se-alloying lattice thermal conductivity

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Screening outstanding mechanical properties and low lattice thermal conductivity using global attention graph neural network

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Energy and AI 2023年第4期14卷 360-370页

作者： Joshua Ojih Alejandro Rodriguez Jianjun Hu Ming Hu Department of Mechanical Engineering University of South CarolinaSC 29208United States of America Department of Computer Science and Engineering University of South CarolinaSC 29208United States of America

Mechanical and thermal properties of materials are extremely important for various engineering and scientific fields such as energy conversion and energy ***,the characterization of these properties via high throughput screening at the quantum level,although highly accurate,is inefficient and very time-and *** contrast,prediction at the classical level is highly efficient but less *** deploy scalable global attention graph neural network for accurate prediction of mechanical properties which bridge the gap between the accuracy at the quantum level and efficiency at the classical *** 10,158 elastic constants as training data,we trained the models on 5 mechanical properties,namely bulk modulus,shear modulus,Young’s modulus,Poisson’s ratio,and *** the trained model,we predicted 775,947 data in search of materials with ultrahigh *** further verify the recommended ultrahigh hardness materials by high precision first principles calculations,and we finally identify 20 structures with extreme hardness close to diamond,the hardest material in *** those,two super hard materials are completely new and have not been reported in literature so *** further recommend potential materials from bulk modulus prediction to search low lattice thermal conductivity,and we verify the thermal conductivity of 338 structures with first *** results demonstrate that one can find materials with extreme mechanical properties recommended by graph neural network and low thermal conductivity material from bulk modulus prediction with minimal first principles calculations of the structures(only 0.04%)in the large-scale materials pool.

关键词： Graph neural network Machine learning Mechanical properties Ultrahigh hardness lattice thermal conductivity DFT calculations Novel material discovery

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Grain boundaries induce significant decrease in lattice thermal conductivity of CdTe

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能源与人工智能(英文) 2023年第1期11卷 43-50页

作者： Xiaona Huang Kun Luo Yidi Shen Yanan Yue Qi An School of Power and Mechanical Engineering Wuhan UniversityWuhanHubei 430072China Department of Chemical and Materials Engineering University of Nevada–RenoRenoNevada 89557United States Department of Materials Science and Engineering Iowa State UniversityAmesIA 50011United States

Semiconductors are promising in photoelectric and thermoelectric devices, for which the thermal transport properties are of particular interest. However, they have not been fully understood, especially when crystalline imperfections are present. Here, using cadmium telluride (CdTe) as an example, we illustrate how grain boundaries (GBs) affect the thermal transport properties of semiconductors. We develop a machine-learning force field from density functional theory calculations for predicting the lattice thermal conductivity (LTC) via equilibrium molecular dynamics simulations. The LTC of crystalline CdTe decreases with the relationship of κL~1/T in the simulation temperature range of 300 – 900 K, in which the isotropic LTC decreases from 3.34 to 0.23 W/ (m⋅K) due to the enhanced anharmonicity. More important, after introducing GBs, the LTC is suppressed in all directions, especially in the direction normal to the GB planes. More severe LTC suppression occurs in CdTe with Σ9 GB than that with Σ3 GB at 300 K, decreasing by 92.8% and 61.4% along the direction normal to the GB planes compared to the isotropic LTC of the crystalline CdTe, respectively. The decreased LTC is consistent with the weaker bonding near GB planes and lower shear modulus of the defective material. The analyses of the phonon dispersion curves, vibrational density of states, and phonon participation ratio indicate that the decreased LTC mainly arises from phonon scattering at GBs. Overall, our work highlights that GBs can greatly influence the LTC of semiconductors, thus providing a promising approach for thermal property design.

关键词： lattice thermal conductivity Machine-learning force field Molecular dynamics CdTe Grain boundary

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Stress effect on lattice thermal conductivity of anode material NiNB_(2)O_(6)for lithium-ion batteries

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Chinese Physics B 2023年第5期32卷 43-48页

作者：陈奥童话吴成伟谢国锋谢忠祥向长青周五星 School of Materials Science and Engineering&Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion Hunan University of Science and TechnologyXiangtan 411201China School of Science Hunan Institute of TechnologyHengyang 421002China College of Information Science and Engineering Jishou UniversityJishou 416000China

The thermal transport properties of NiNB_(2)O_(6)as anode material for lithium-ion battery and the effect of strain were studied by machine learning interatomic potential combined with Boltzmann transport *** results show that the lattice thermal conductivity of NiNB_(2)O_(6)along the three crystal directions[100],[010],and[001]are 0.947 W·m^(-1)·K^(-1),0.727 W·m^(-1)·K^(-1),and 0.465 W·m^(-1)·K^(-1),respectively,indicating the anisotropy of the lattice thermal conductivity of NiNB_(2)O_(6).This anisotropy of the lattice thermal conductivity stems from the significant difference of phonon group velocities in different crystal directions of NiNB_(2)O_(6).When the tensile strain is applied along the[001]crystal direction,the lattice thermal conductivity in all three directions ***,when the compressive strain is applied,the lattice thermal conductivity in the[100]and[010]crystal directions is increased,while the lattice thermal conductivity in the[001]crystal direction is abnormally reduced due to the significant inhibition of compressive strain on the group *** indicate that the anisotropy of thermal conductivity of NiNB_(2)O_(6)can be enhanced by the compressive strain,and reduced by the tensile strain.

关键词： nickel niobate lattice thermal conductivity uniaxial strain machine learning potential

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From thermal conductive to thermal insulating:Effect of carbon vacancy content on lattice thermal conductivity of ZrC_(x)

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Journal of Materials Science & Technology 2021年第23期82卷 105-113页

作者： Yue Zhou William G.Fahrenholtz Joseph Graham Gregory E.Hilmas Department of Materials Science and Engineering Missouri University of Science and TechnologyRollaMO 65409USA

lattice thermal conductivities of zirconium carbide(ZrC_(x),x=1,0.75 and 0.5)ceramics with different carbon vacancy concentrations were calculated using a combination of first-principles calculations and the Debye-Callaway *** Gruneisen parameters,Debye temperatures,and phonon group velocities were deduced from phonon dispersions of ZrC_(x) determined using first-principles *** addition,the effects of average atomic mass,grain size,average atomic volume and Zr isotopes on the lattice thermal conductivities of ZrC_(x) were analyzed using phonon scattering *** lattice thermal conductivity decreased as temperature increased for ZrC,ZrC_(0.75) and ZrC_(0.5)(Zr2 C),and decreased as carbon vacancy concentration ***,ZrC_(x) can be tailored from a thermal conducting material for ZrC with high lattice thermal conductivity to a thermal insulating material for ZrC_(0.5) with low lattice thermal ***,it opens a window to tune the thermal properties of ZrC_(x) by controlling the carbon vacancy content.

关键词： Zirconium carbide lattice thermal conductivity Theoretical study First-principle calculations

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Two-dimensional square-Au_(2)S monolayer:A promising thermoelectric material with ultralow lattice thermal conductivity and high power factor

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Chinese Physics B 2021年第7期30卷 526-532页

作者：张伟张晓强刘蕾王朝棋李治国 School of Science Southwest University of Science and TechnologyMianyang 621010China Institute of Atomic and Molecular Physics Sichuan UniversityChengdu 610065China Laboratory for Shock Wave and Detonation Physics Institute of Fluid PhysicsMianyang 610064China

The search for new two-dimensional(2 D)harvesting materials that directly convert(waste)heat into electricity has received increasing *** this work,thermoelectric(TE)properties of monolayer square-Au_(2)S are accurately predicted using a parameter-free ab initio Boltzmann transport formalism with fully considering the spin–orbit coupling(SOC),electron–phonon interactions(EPIs),and phonon–phonon *** is found that the square-Au_(2)S monolayer is a promising room-temperature TE material with an n-type(p-type)figure of merit ZT=2.2(1.5)and an unexpected high n-type ZT=3.8 can be obtained at 600 *** excellent TE performance of monolayer square-Au_(2)S can be attributed to the ultralow lattice thermal conductivity originating from the strong anharmonic phonon scattering and high power factor due to the highly dispersive band edges around the Fermi ***,our analyses demonstrate that the explicit treatments of EPIs and SOC are highly important in predicting the TE properties of monolayer square-Au_(2)*** present findings will stimulate further the experimental fabrication of monolayer square-Au_(2)S-based TE materials and offer an in-depth insight into the effect of SOC and EPIs on TE transport properties.

关键词： first-principles calculations electron–phonon interactions lattice thermal conductivity thermoelectric properties

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Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation

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Chinese Physics B 2013年第7期22卷 400-405页

作者：武天宇赖文生付宝勤 Laboratory of Advanced Materials Department of Material Science and EngineeringTsinghua University

The non-equilibrium molecular dynamics method is adapted to calculate the phonon thermal conductivity of alphazirconium. By exchanging velocities of atoms in different regions, the stable heat flux and the temperature gradient are established to calculate the thermal conductivity. The phonon thermal conductivities under different conditions, such as different heat exchange frequencies, different temperatures, different crystallographic orientations, and crossing grain boundary （GB）, are studied in detail with considering the finite size effect. It turns out that the phonon thermal conductivity decreases with the increase of temperature, and displays anisotropies along different crystallographic orientations. The phonon thermal conductivity in [0001] direction （close-packed plane） is largest, while the values in other two directions of [2īī0] and [01ī0] are relatively close. In the region near GB, there is a sharp temperature drop, and the phonon thermal conductivity is about one-tenth of that of the single crystal at 550 K, suggesting that the GB may act as a thermal barrier in the crystal.

关键词： alpha-zirconium lattice thermal conductivity molecular dynamics simulation

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Highly sensitive tuning of lattice thermal conductivity of graphenelike borophene by fluorination and chlorination

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Nano Research 2020年第4期13卷 1171-1177页

作者： Tingwei Li Ge Nie Qiang Sun Department of Materials Science and Engineering Peking UniversityBeijing 100871China State Key Laboratory of Coal-based Low Carbon Energy ENN Science&Development Co.Ltd.Langfang 065001China Center for Applied Physics and Technology Peking UniversityBeijing 100871China

Boron-based 2D materials are of current ***,graphene-like geometry is unstable for B due to the electron deficiency,which can be stabilized by introducing H,F and ***,using density functional theory combined with phonon Boltzmann transport equation,we perform systematic studies on how the functionalization changes the lattice thermal conductivity(LTC).We find that when going from hydrogenation to fluorination and chlorination,the LTC along zigzag direction changes from 367.6 to 211.3 and 43.0 W/(rrvK),while the corresponding values in armchair direction are 279.6,198.9,and 41.6 W/(m·K),*** huge differences imply the sensitivity of LTC to functionalization,which can be attributed to the enhanced anharmonicity as revealed by analyzing group velocity,Gruneisen parameter,anharmonic scattering rates,and three-phonon scattering space.

关键词： graphene-like borophene lattice thermal conductivity fluorination chlorination calculation

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Nanotwinning induced decreased lattice thermal conductivity of high temperature thermoelectric boron subphosphide (B12P2) from deep learning potential simulations

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能源与人工智能(英文) 2022年第2期8卷 5-12页

作者： Xiaona Huang Yidi Shen Qi An School of Power and Mechanical Engineering Wuhan UniversityWuhanHubei430072China Department of Chemical and Materials Engineering University of Nevada-RenoRenoNevada89557United States of America

Boron subphosphide(B_(12)P_(2))is a promising high temperature thermoelectric material due to its good thermal stability,and chemical ***,the thermal properties of B_(12)P_(2) have not been well revealed so ***,we first develop a deep learning potential for B_(12)P_(2) based on quantum mechanical *** the isotropic lattice thermal conductivity(LTC)of crystalline B_(12)P_(2) is predicted to be 39.70±4.38 W/m⋅K from molecular dynamics simulations using this deep learning *** LTC exhibits the relationship ofκL~1/T in the temperature range of 300~1500 *** important,a twin boundary strategy is proposed to reduce the LTC of B_(12)P_(2).In nanotwinned B_(12)P_(2),the phonon transport in all directions is significantly suppressed by twin boundaries(TBs)with the isotropic LTC of 15.85±2.70 W/m⋅K,especially in the direction normal to the TB *** decrease of vibrational density of states and phonon participation ratio due to TBs’phonon scattering is the main reason of the low LTC in nanotwinned B_(12)P_(2).In addition,the elastic moduli(B and G)of B_(12)P_(2) crystal decrease by less than 7%after inducing TBs,which suggests that the mechanical properties are not significantly affected by ***,this work enriches our understanding of the thermal properties of B_(12)P_(2) and offers a promising approach,i.e.,introducing TBs,to design high-performance thermoelectric materials.

关键词： Nanotwinned B_(12)P_(2) lattice thermal conductivity High temperature thermoelectric material Deep learning potential

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