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Energy & Environmental Materials 2024年第6期7卷 388-398页

作者： Yue Wang Yinchang Zhao Jun Ni zhenhong dai Department of Physics Yantai UniversityYantai 264005China State Key Laboratory of Low-Dimensional Quantum Physics Department of PhysicsTsinghua UniversityBeijing 100084China

We employ advanced first principles methodology,merging self-consistent phonon theory and the Boltzmann transport equation,to comprehensively explore the thermal transport and thermoelectric properties of ***,the study accounts for the impact of quartic anharmonicity on phonon group velocities in the pursuit of lattice thermal conductivity and investigates 3ph and 4ph scattering processes on phonon *** various methodologies,including examining atomic vibrational modes and analyzing 3ph and 4ph scattering processes,the article unveils microphysical mechanisms contributing to the lowκL within *** features include significant anisotropy in Cd atoms,pronounced anharmonicity in K atoms,and relative vibrations in non-equivalent As atomic *** atoms,situated between As layers,exhibit rattling modes and strong lattice anharmonicity,contributing to the observed lowκ*** flat bands near the valence band maximum translate into high PF,aligning with ultralowκL for exceptional thermoelectric *** optimal temperature and carrier concentration doping,outstanding ZT values are achieved:4.25(a(b)-axis,p-type,3×10^(19)cm^(−3),500 K),0.90(c-axis,p-type,5×10^(20)cm^(−3),700 K),1.61(a(b)-axis,n-type,2×10^(18)cm^(−3),700 K),and 3.06(c-axis,n-type,9×10^(17)cm^(−3),700 K).

关键词： anharmonic lattice dynamics electron transport characteristics first principles calculation lattice thermal transport octahedron thermoelectric properties

Nonlinear dynamical behavior of Xenon atoms along dislocation lines in UO_(2+x) nuclear fuel

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Science China(Physics,Mechanics & Astronomy) 2015年第5期58卷 82-87页

作者： SUI PengFei dai zhenhong Institute of Opto-electronic Information Science and Technology Yantai University

Experimental results showed that there are a few Xenon atom bubbles connected by the dislocation line in the UO2+x nuclear fuel, and the largest radius of bubbles is about 45 nm. This phenomenon is in contrast to traditional bubble formation mechanism. This phenomenon is very important in understanding the properties of nuclear fuel. In this work, we apply a time- dependent microscopic atom transport equation and take into account stress coherent potential in the boundary of the dislocation. Using the equation, we numerically solved the stress coherence effect and studied the transfer properties of Xenon atoms along the dislocation line. Our numerical results show that the transport of the Xenon atoms along the dislocation changes nonlinearly with the external driving energy, and reaches at the saturation values. It explains the growth limit of Xenon atom bubbles that is in agreement with the experiment results.

关键词： nonlinear atom transport dislocation line nuclear fuel

Adsorptions of metal adatoms on graphene-like BC3 and their rich electronic properties： A first-principles study

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Chinese Physics B 2018年第9期27卷 550-557页

作者： Pengfei Sui Jiaqi dai Yinchang Zhao zhenhong dai Department of Physics Yantai UniversityYantai 264005China Department of Physics. Renmin University of China Beijing 100872 China

Density functional calculations have been performed to investigate the adsorption of twenty two different kinds of metal adatoms on graphene-like BC3. In contrast to the graphene adsorbed with adatoms, the BC3 with adatoms shows many interesting properties.（1） The interaction between the metal adatoms and the BC3 sheet is remarkably strong. The Li, Na, K, and Ca possess the binding energies larger than the cohesive energies of their corresponding bulk metals.（2）The Li, Na, and K adatoms form approximately ideal ionic bonds with BC3, while the Be, Mg, and Ca adatoms form ionic bonds with BC3 with slight hybridization of covalent bonds. The Al, Ga, In, Sn, and all transition metal adatoms form covalent bonds with BC3.（3） For all the structures studied, there exhibit metal, half-metal, semiconducting, and spin-semiconducting behaviors. Especially, the BC3 with Co adatom shows a quantum anomalous Hall（QAH） phase with a Chern number of -1 based on local density approximation calculations.（4） For Li, Na, K, Ca, Ga, In, Sn, Ti, V, Cr,Ni, Pd, and Pt, there exists a trend that the adatom species with lower ionization potential have lower work function. Our results indicate the potential applications of functionalization of BC3 with metal adatoms.

关键词： density functional theory metal adatoms graphene-like BC sheet anomalous Hall conductivity

Strong quartic anharmonicity,ultralow thermal conductivity,high band degeneracy and good thermoelectric performance in Na_(2)TlSb

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npj Computational Materials 2023年第1期9卷 2167-2175页

作者： Tongcai Yue Yinchang Zhao Jun Ni Sheng Meng zhenhong dai Department of Physics Yantai UniversityYantai 264005P.R.China Department of Physics Tsinghua UniversityBeijing 100084P.R.China Beijing National Laboratory for Condensed Matter Physics and Institute of Physics Chinese Academy of SciencesBeijing 100190P.R.China Collaborative Innovation Center of Quantum Matter Beijing 100084P.R.China

We employ first-principles calculations combined with self-consistent phonon theory and Boltzmann transport equations to investigate the thermal transport and thermoelectric properties of full-Heusler compound Na_(2)*** findings exhibit that the strong quartic anharmonicity and temperature dependence of the Tl atom with rattling behavior plays an important role in the lattice stability of Na_(2)*** find that soft Tl-Sb bonding and resonant bonding in the pseudocage composed of the Na and Sb atoms interaction is responsible for ultralowκ***,the multi-valley band structure increases the band degeneracy,results in a high power factor in p-type Na_(2)*** coexistence of ultralowκL and high power factor presents that Na_(2)TlSb is a potential candidate for thermoelectric ***,these findings help to understand the origin of ultralowκL of full-Heusler compounds with strong quartic anharmonicity,leading to the rational design of full-Heusler compounds with high thermoelectric performance.

关键词： harmonic bonding thermal

Diffusion behaviors of hydrogen isotopes in niobium from first-principles

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Science China(Physics,Mechanics & Astronomy) 2012年第12期55卷 2378-2382页

作者： LU Wei GAO AnYuan LIU YueLin dai zhenhong Department of Physics Yantai UniversityYantai 264005China

We investigate diffusion behaviors of hydrogen(H),deuterium(D),and tritium(T) in bulk niobium(Nb) using first-principles *** diffusion energy barrier with quantum-correction has been calculated to be 0.12 eV,which is in good agreement with the experimental value of ～0.106 *** to diffusion theory presented by Wert and Zener,the diffusion pre-exponential factors of H,D,and T are shown to be 7.74×10-8m 2 s-1,5.47×10-8 m 2 s-1 and 4.48×10-8 m 2 s-1,*** results are also in quantitative agreement with the corresponding experimental values.

关键词： niobium hydrogen isotopes diffusion first-principles

Orthorhombic HoMnO_3/Nb-doped SrTiO_3 epitaxial heterojunctions fabricated by pulsed laser deposition

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Science China(Physics,Mechanics & Astronomy) 2011年第11期54卷 1977-1980页

作者： ZHAO YuJie YUAN DeHua ZHANG LiXin dai zhenhong WANG WeiTian Institute of Opto-Electronic Information Science and Technology Yantai University Yantai 264005 China

Orthorhombic HoMnO 3 films with a-axis orientations were prepared epitaxially on Nb-1.0wt%-doped SrTiO 3 single crystal substrates by using the pulsed laser deposition technique to fabricate all-oxide heterojunctions.X-ray diffraction and atomic force microscopy were then used to characterize the *** temperature dependent current-voltage measurement displayed diode-like rectifying behavior,and the forward current was perfectly fitted using the thermionic emission *** ideality factor and built-in potential were suggested.

关键词： heterojunctions orientation rectifying behavior

Low lattice thermal conductivity and high figure of merit in p-type doped K3IO

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Chinese Physics B 2020年第12期29卷 408-413页

作者： Weiqiang Wang zhenhong dai Qi Zhong Yinchang Zhao Sheng Meng Department of Physics Yantai UniversityYantai 264005China Beijing National Laboratory for Condensed Matter Physics and Institute of Physics Chinese Academy of SciencesBeijing 100190China Collaborative Innovation Center of Quantum Matter Beijing 100084China

Based on first-principles calculations, Boltzmann transport equation and semiclassical analysis, we conduct a detailed study on the lattice thermal conductivity κL, Seebeck coefficient S, electrical conductivity σ, power factor S2σ and dimensionless figure of merit, zT, for K3IO. It is found that K3IO exhibits relatively low lattice thermal conductivity of 0.93 W·m-1·K-1 at 300 K, which is lower than the value 1.26 W·m-1·K-1 of the classical TE material PbTe. This is due to the smaller phonon group velocity νg and smaller relaxation time τλ. The low lattice thermal conductivity can lead to excellent thermoelectric properties. Thus maximum zT of 2.87 is obtained at 700 K, and the zT = 0.41 at 300 K indicate that K3IO is a potential excellent room temperature TE material. Our research on K3IO shows that it has excellent thermoelectric properties, and it is a promising candidate for applications in fields in terms of thermoelectricity.

关键词： first-principles calculation lattice thermal transport thermal transport characteristics thermoelectric properties

Multifunctional catalytic activity of Cu 3 N(001)surface:A first-principles study

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ChemPhysMater 2023年第3期2卷 231-238页

作者： Junru Wang Zhichao Liu zhenhong dai Xiaohan Song Xiaobiao Liu Department of Physics Yantai UniversityYantai 264005China Shandong Institute of Advanced Technology Jinan 250100China School of Science Henan Agricultural UniversityZhengzhou 450002China

Multifunctional catalysts that exhibit high catalytic performance for the hydrogen evolution reaction(HER),oxygen evolution reaction(OER),and oxygen reduction reaction(ORR)in a single material hold great promise for broad-spectrum applications,including overall water splitting,fuel cells,and metal-air *** this first-principles study,Cu_(3) N is computationally demonstrated as a multifunctional electrocatalyst for the HER,OER,and ORR owing to the unique coordination of N and Cu atoms on the(001)***_(3) N exhibits better HER catalytic activity than noble Pt-based ***,its OER and ORR catalytic activity is comparable to that of commercialized unifunctional catalysts,and its 4e-pathway selectivity is high during the *** catalytic performance of the ORR is significantly improved by the introduction of vacancy *** integration of highly efficient HER,OER,and ORR catalytic performance in earth-abundant Cu_(3) N not only opens an avenue for developing cost-efficient omnipotent catalysts but also facilitates advances in clean and renewable energy.

关键词： Multifunctional catalysts Overall water splitting Oxygen reduction Cu_(3)N First principles calculations

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钼中空位在杂质氮捕获中的作用（英文）

稀有金属材料与工程 2016年第8期45卷 1973-1977页

作者：刘悦林戴振宏烟台大学山东烟台264005

应用第一原理结合统计模型的方法,研究了钼中杂质氮与空位的相互作用。单个氮原子易于占据八面体间隙位。杂质氮很容易为空位所捕获,其捕获能为2.71 e V,与实验值一致。计算了与氮有关的点缺陷浓度,结果表明以N_1V复合物形式存在的空位... 详细信息

应用第一原理结合统计模型的方法,研究了钼中杂质氮与空位的相互作用。单个氮原子易于占据八面体间隙位。杂质氮很容易为空位所捕获,其捕获能为2.71 e V,与实验值一致。计算了与氮有关的点缺陷浓度,结果表明以N_1V复合物形式存在的空位浓度明显增加,钼中空位在杂质氮的捕获中起到了关键的作用。

关键词：钼氮空位捕获第一原理

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基于凸面几何学的凸体Yee元胞建模

清华大学学报（自然科学版） 2007年第9期47卷 1521-1525页

作者：宫彦军吴振森戴振宏西安电子科技大学理学院西安710071 烟台大学光电信息科学技术学院烟台264005

为了解决利用时域有限差分(finite difference timedomain,FDTD)方法实现凸体的电磁散射特性数值计算中,普遍遇到的Yee元胞建模问题,该文提出了关于凸体的一种新的Yee元胞建模方法。其主要思路是利用凸面几何学的理论判断空间任意一点... 详细信息

为了解决利用时域有限差分(finite difference timedomain,FDTD)方法实现凸体的电磁散射特性数值计算中,普遍遇到的Yee元胞建模问题,该文提出了关于凸体的一种新的Yee元胞建模方法。其主要思路是利用凸面几何学的理论判断空间任意一点和凸体每一个体元之间的位置关系,进而可以判断此点与整个凸体的位置关系,由此建立了凸体的Yee元胞建模方法。此种方法称为凸体的凸面几何学Yee元胞建模(convex geometry Yee cells model building of convexobject,CGYCMBCO)方法。CGYCMBCO方法给出了4个凸体的Yee元胞建模的实验结果,实验结果表明CGYCMBCO方法适用于任意凸体,能给出任意凸体的Yee元胞。

关键词： Yee元胞时域有限差分三角形面元凸体凸面几何学