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A deep learning interatomic potential suitable for simulating radiation damage in bulk tungsten

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Tungsten 2024年第2期6卷 304-322页

作者： Chang-Jie Ding Ya-Wei Lei Xiao-Yang Wang Xiao-Lin Li Xiang-Yan Li Yan-Ge Zhang Yi-Chun Xu Chang-Song Liu Xue-Bang Wu Key Laboratory of Materials physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China Science Island University of Science and Technology of ChinaHefei 230026China Laboratory of Computational physics Institute of Applied Physics and Computational MathematicsBeijing 100088China

So far, it has been a challenge for existing interatomic potentials to accurately describe a wide range of physical properties and maintain reasonable efficiency. In this work, we develop an interatomic potential for simulating radiation damage in body-centered cubic tungsten by employing deep potential, a neural network-based deep learning model for representing the potential energy surface. The resulting potential predicts a variety of physical properties consistent with first-principles calculations, including phonon spectrum, thermal expansion, generalized stacking fault energies, energetics of free surfaces, point defects, vacancy clusters, and prismatic dislocation loops. Specifically, we investigated the elasticity-related properties of prismatic dislocation loops, i.e., their dipole tensors, relaxation volumes, and elastic interaction energies. This potential is found to predict the maximal elastic interaction energy between two 1.2 1.1.1. loops better than previous potentials, with a relative error of only 7.6%. The predicted threshold displacement energies are in reasonable agreement with experimental results, with an average of 1.8 eV. The efficiency of the present potential is also comparable to the tabulated gaussian approximation potentials and modified embedded atom method potentials, meanwhile, can be further accelerated by graphical processing units. Extensive benchmark tests indicate that this potential has a relatively good balance between accuracy, transferability, and efficiency.

关键词： Machine learning Deep learning Interatomic potential Radiation damage Tungsten

Improving the electrical performances of InSe transistors by interface engineering

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Chinese physics B 2024年第4期33卷 153-158页

作者：曹天俊郝松吴晨晨潘晨戴玉頔程斌梁世军缪峰 institute of Brain-Inspired Intelligence National Laboratory of Solid State MicrostructuresSchool of PhysicsCollaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China institute of Interdisciplinary Physical Sciences School of PhysicsNanjing University of Science and TechnologyNanjing 210014China

InSe has emerged as a promising candidate for next-generation electronics due to its predicted ultrahigh electrical ***,the efficacy of the InSe transistor in meeting application requirements is hindered due to its sensitivity to *** this study,we have achieved notable enhancement in the electrical performance of InSe transistors through interface *** engineered an InSe/h-BN heterostructure,effectively suppressing dielectric layer-induced ***,we successfully established excellent metal-semiconductor contacts using graphene ribbons as a buffer *** a methodical approach to interface engineering,our graphene/InSe/h-BN transistor demonstrates impressive on-state current,field-effect mobility,and on/off ratio at room temperature,reaching values as high as 1.1.mA/μm,904 cm^(2)·V^(-1.·s^(-1.,and>1.~6,*** computations corroborate that the graphene/InSe heterostructure shows significant interlayer charge transfer and weak interlayer interaction,contributing to the enhanced performance of InSe *** research offers a comprehensive strategy to elevate the electrical performance of InSe transistors,paving the way for their utilization in future electronic applications.

关键词： two-dimensional materials InSe van der Waals heterostructure electrical performances charge density difference

On-Chip Micro Temperature Controllers Based on Freestanding Thermoelectric Nano Films for Low-Power Electronics

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Nano-Micro Letters 2024年第7期16卷 98-108页

作者： Qun Jin Tianxiao Guo Nicolas Perez Nianjun Yang Xin Jiang Kornelius Nielsch Heiko Reith institute for Metallic Materials Leibniz Institute for Solid State and Materials Research01069 DresdenGermany institute of Materials Engineering University of Siegen57076 SiegenGermany institute of Applied {1. Technical University of Dresden01069 DresdenGermany institute of Materials Science Technical University of Dresden01069 DresdenGermany

Multidimensional integration and multifunctional com-ponent assembly have been greatly explored in recent years to extend Moore’s Law of modern ***,this inevitably exac-erbates the inhomogeneity of temperature distribution in microsystems,making precise temperature control for electronic components extremely ***,we report an on-chip micro temperature controller including a pair of thermoelectric legs with a total area of 50×50μm^(2),which are fabricated from dense and flat freestanding Bi2Te3-based ther-moelectric nano films deposited on a newly developed nano graphene oxide membrane *** tunable equivalent thermal resistance is controlled by electrical currents to achieve energy-efficient temperature control for low-power electronics.A large cooling temperature difference of 44.5 K at 380 K is achieved with a power consumption of only 445μW,resulting in an ultrahigh temperature control capability over 1.0 K mW^(-1..Moreover,an ultra-fast cooling rate exceeding 2000 K s^(-1. and excellent reliability of up to 1.million cycles are *** proposed on-chip temperature controller is expected to enable further miniaturization and multifunctional integration on a single chip for microelectronics.

关键词： Temperature control Low-power electronics On-chip micro temperature controller Freestanding thermoelectric nano films Temperature-sensitive components

Pressure-induced structural,electronic,and superconducting phase transitions in TaSe_(3)

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Chinese physics B 2024年第10期33卷 88-94页

作者： Yuhang Li Pei Zhou Chi Ding Qing Lu Xiaomeng Wang Jian Sun School of physics Ningxia UniversityYinchuan 750021China National Laboratory of solid {1. Microstructures School of Physics and Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China

TaSe_(3)has garnered significant research interests due to its unique quasi-one-dimensional crystal structure,which gives rise to distinctive *** crystal structure search and first-principles calculations,we systematically investigated the pressure-induced structural and electronic phase transitions of quasi-one-dimensional TaSe_(3)up to 1.0 *** addition to the ambient pressure phase(P2_(1./m-I),we identified three high-pressure phases:P2_(1./m-II,Pnma,and *** the P2_(1./m-I phase,the inclusion of spin-orbit coupling(SOC)results in significant SOC splitting and changes in the band inversion ***,band structure calculations for the three high-pressure phases indicate metallic natures,and the electron localization function suggests ionic bonding between Ta and Se *** electron-phonon coupling calculations reveal a superconducting critical temperature of approximately 6.4 K for the Pmma phase at 1.0 *** study provides valuable insights into the high-pressure electronic behavior of quasi-one-dimensional TaSe_(3).

关键词： high pressure transition metal trichalcogenides phase transition superconductivity

Achieving near-infrared-light-mediated switchable friction regulation on MXene-based double network hydrogels

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Friction 2024年第1期12卷 39-51页

作者： Pengxi WU Cheng ZENG Jinglun GUO Guoqiang LIU Feng ZHOU Weimin LIU Center of Advanced Lubrication and Sealing Materials State Key Laboratory of Solidification ProcessingNorthwestern Polytechnical UniversityXi’an 710072China state Key Laboratory of {1. Lubrication Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China

MXene possesses great potential in enriching the functionalities of hydrogels due to its unique metallic conductivity,high aspect ratio,near-infrared light(NIR light)responsiveness,and wide tunability,however,the poor compatibility of MXene with hydrogels limits further *** this work,we report a uniformly dispersed MXene-functionalized poly-N-isopropylacrylamide(PNIPAM)/poly-2-acrylamido-2-methyl-1.propanesulfonic acid(PAMPS)double network hydrogel(M–DN hydrogel)that can achieve switchable friction regulation by using the NIR *** dispersity of MXene in hydrogels was significantly improved by incorporating the chitosan(CS)*** M–DN hydrogel showed much low coefficient of friction(COF)at 25℃ due to the presence of hydration layer on hydrogel *** illuminating with the NIR light,M–DN hydrogel with good photothermal effect rapidly raised the temperature to above the lower critical solution temperature(LCST),which led to an obvious increase of surface COF owing to the destruction of the hydration *** addition,M–DN friction control hydrogel showed good recyclability and controllability by tuning“on-off”of the NIR *** work highlights the construction of functional MXene hydrogels for intelligent lubrication,which provides insight for interface sensing,controlled transmission,and flexible robotic arms.

关键词： MXene dispersion photothermal hydrogel near-infrared(NIR)light friction modulation

Three-Wave Mixing of Dipole Solitons in One-Dimensional Quasi-Phase-Matched Nonlinear Crystals

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Chinese physics Letters 2024年第1期41卷 25-33页

作者：郭宇欣徐晓喜陈招拼周延桂刘彬和河向黎永耀谢嘉宁 School of physics and Optoelectronic Engineering Foshan UniversityFoshan 528000China physics Department and {1.-state institute TechnionHaifa 32000Israel Guangdong-Hong Kong-Macao Joint Laboratory for Intelligent Micro-Nano Optoelectronic Technology School of Physics and Optoelectronic EngineeringFoshan UniversityFoshan 528000China

A quasi-phase-matched technique is introduced for soliton transmission in a quadratic[χ^((2))]nonlinear crystal to realize the stable transmission of dipole solitons in a one-dimensional space under three-wave *** report four types of solitons as dipole solitons with distances between their bimodal peaks that can be laid out in different *** study three cases of these solitons:spaced three stripes apart,one stripe apart,and confined to the same *** the case of three stripes apart,all four types have stable results,but for the case of one stripe apart,stable solutions can only be found atω_(1.=ω_(2),and for the condition of dipole solitons confined to one stripe,stable solutions exist only for Type1.and Type3 atω_(1.=ω_(2).The stability of the soliton solution is solved and verified using the imaginary time propagation method and real-time transfer propagation,and soliton solutions are shown to exist in the multistability *** addition,the relations of the transportation characteristics of the dipole soliton and the modulation parameters are numerically ***,possible approaches for the experimental realization of the solitons are outlined.

关键词： soliton solitons dipole

Macro-superlubricity in sputtered MoS_(2)-based films by decreasing edge pinning effect

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Friction 2024年第1期12卷 52-63页

作者： Chunmeng DONG Dong JIANG Yanlong FU Desheng WANG Qinqin WANG Lijun WENG Ming HU Xiaoming GAO Jiayi SUN state Key Laboratory of {1. Lubrication Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China

To date,MoS_(2) can only be achieved at *** pinning effect caused by structure defects is the most obvious barrier to expand the size of structural superlubricity to ***,we plan to pin edge planes of MoS_(2) with nanospheres,and then the incommensurate structure can be formed between adjacent rolling nanoparticles to reduce *** sputtered MoS_(2) film was prepared by the physical vapor deposition(PVD)in *** enough Cu_(2)O nanospheres(~40 nm)were generated in situ at the edge plane of MoS_(2) layers by liquid phase *** incommensurate structure(mismatch angle(θ)=8°)caused by MoS_(2) layers was formed before *** friction coefficient of the films(5 N,1.000 r/min)was~6.0×1.^(−3) at the *** friction,MoS_(2) layers pinned on numerous of Cu_(2)O nanoparticles reduced its edge pinning effect and decreased ***,much more incommensurate was formed,developing macro-superlubricity.

关键词： sputtered MoS_(2)film Cu_(2)O nanospheres edge pinning effect macro-superlubricity

Mechanical property and thermal shock behavior of tungsten-yttria-stabilized zirconia cermet fabricated by spark plasma sintering

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Tungsten 2024年第1期6卷 134-140页

作者： Lin-Chao Zhang Ke Jing Rui Liu Zhuo-Ming Xie Jun-Feng Yang Gang Li Xian-Ping Wang Xue-Bang Wu Qian-Feng Fang Chang-Song Liu Key Laboratory of Materials physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China University of Science and Technology of China Hefei 230026China Science and Technology on Reactor Fuel and Materials Laboratory Nuclear Power Institute of ChinaChengdu 610041China

The cermet fuels have been considered as a potential key component for the nuclear thermal propulsion,and the homogeneity of the fuel particles in the metal matrix plays a crucial role in stabilizing the structure at extremely high *** this work,liquid paraffin was used as additive to improve the distribution of yttria-stabilized zirconia(YSZ,an appropriate surrogate for UO_(2) fuel)microspheres in the tungsten(W)matrix,and the W-YSZ cermet wafers(volume ratio 1.1.with a relative density of 97.6%were fabricated by spark plasma sintering with a specifically designed *** effects of the paraffin dosage(0-5 wt.%)on the homogeneity,microstructure,mechanical properties,and the thermal conductivity of W-YSZ cermet were *** W-YSZ sample with 2 wt.%paraffin shows the highest homogeneity and exhibits the best comprehensive properties,including the ultimate tensile strength of 1.2.2 MPa at 600℃,the bending strength of455 MPa and thermal conductivity of 50 W·m^(-1.·K^(-1.at room ***,the cermet could keep structurally sound after thermal shocked at a heat load of 20 MW·m^(-2).These results would be helpful for the design and optimization of the cermet fuels in the nuclear thermal propulsion.

关键词： Nuclear thermal propulsion Tungsten Cermet Liquid paraffin Thermal shock

Pressure-induced color change arising from transformation between intra-and inter-band transitions in LuH_(2±x)N_(y)

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Science China(physics,Mechanics & Astronomy) 2024年第2期67卷 161-166页

作者： Zhe Liu Yingjie Zhang Shenyang Huang Xue Ming Qing Li Chenghao Pan Yaomin Dai Xiaoxiang Zhou Xiyu Zhu Hugen Yan Hai-Hu Wen Center for Superconducting physics and Materials National Laboratory of Solid State Microstructures and Department of PhysicsNational Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China state Key Laboratory of Surface {1. Key Laboratory of Micro and Nano-Photonic Structures of the Ministry of EducationDepartment of PhysicsFudan UniversityShanghai 200433China

The pressure-induced color change in the nitrogen-doped lutetium hydride has triggered extensive discussions about the underlying physics and potential ***,we study the optical response of LuH_(2±x)N_(y)in a broad frequency range at ambient pressure and its evolution with pressure in the visible spectral *** broad-band optical spectra at ambient pressure reveal a Drude component associated with intra-band electronic transitions and two Lorentz components(L1.and L2)arising from inter-band electronic *** application of pressure causes a spectral weight transfer from L1.to the Drude component,leading to a blue shift of the plasma edge in the reflectivity spectrum alongside a reduction of the high-frequency *** results suggest that the pressure-induced color change in LuH_(2±x)N_(y)is closely related to the transformation between intra-and inter-band electronic transitions,providing new insights into the mechanism of the pressure-induced color change in LuH_(2±x)N_(y).

关键词： nitrogen-doped lutetium hydride optical spectroscopy high-pressure technique color change