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国家自然科学基金新增代码“计算物理”内涵及重要研究领域

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中国科学：物理学、力学、天文学 2024年第4期54卷 2-9页

作者：姜向伟李新征王磊刘强倪培根董国轩马琰铭马余强段文晖林海青方忠龚新高向涛国家自然科学基金委员会数学物理科学部北京100085 北京大学物理学院北京100871 中国科学院物理研究所北京100190 吉林大学物理学院长春130012 南京大学物理学院南京210093 清华大学物理系北京100084 浙江大学物理学院杭州310027 复旦大学物理系上海200438

计算、实验和理论并称为物理学研究的三种范式,在当代物理学发展中扮演着不可替代的角色.随着人工智能和量子计算的快速发展,计算物理学正在孕育研究范式的巨大变革,亟需从国家科技发展战略上予以高度重视.基于这种认识,国家自然科学基... 详细信息

计算、实验和理论并称为物理学研究的三种范式,在当代物理学发展中扮演着不可替代的角色.随着人工智能和量子计算的快速发展,计算物理学正在孕育研究范式的巨大变革,亟需从国家科技发展战略上予以高度重视.基于这种认识,国家自然科学基金委员会(以下简称基金委)新增申请代码“A2015计算物理”.本文简要介绍这一新设置的背景与过程,并探讨其资助内涵及关键研究领域.我们希望通过本文,帮助研究人员及时掌握物理学科代码设置的最新动态,更新自然科学基金信息系统中的个人情况,并有效地进行项目申请.

关键词：计算物理物理学申请代码研究方向国家自然科学基金

High areal capacity flexible sulfur cathode based on multi-functionalized super-aligned carbon nanotubes

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Nano Research 2019年第5期12卷 1105-1113页

作者： Lujie Jia Jian Wang Zijin Chen Yipeng Su Wei Zhao Datao Wang Yang Wei Kaili Jiang Jiaping Wang Yang Wu Jia Li wenhui duan Shoushan Fan Yuegang Zhang State Key Laboratory of Low-Dimensional Quantum Physics and Department of Physics Tsinghua UniversityBeijing 100084China i-Lab Suzhou Institute of Nano-Tech and Nano-BionicsChinese Academy of SciencesSuzhou 215123China Laboratory for Computational Materials Engineering Division of Energy and Environment Graduate School at ShenzhenTsinghua UniversityShenzhen 518055China

Rational design of a robust carbon matrix has a profound impact on the performance of flexible/wearable lithium/sulfur ***,we demonstrate a freestanding three-dimensional super-aligned carbon nanotube (SACNT) matrix reinforced with a multi-functionalized carbon coating for flexible,high-areal sulfur loading *** employing the sulfur/nitrogen co-doped carbon (SNC)"glue",the joints in the SACNT scaffold are tightly welded together so that the overall mechanical strength of the electrode is significantly enhanced to withstand the repeated bending as well as the volume change during *** SNC also shows intriguing catalytic effect that lowers the energy barrier of Li ion transport,propelling a superior redox conversion *** resulting binder-free and current collector-free sulfur cathode exhibits a high reversible capacity of 1,079 mAh·g^-1 at 1 C,a high-rate capacity of ~ 800 mAh·g^-1 at 5 C,and an average capacity decay rate of 0.037% per cycle at 2 C for 1,500 ***,a large-areal flexible Li/S pouch cell based on such mechanically robust cathode exhibits excellent capacity retention under arbitrary bending *** a high areal sulfur loading of 7 mg·cm^-2,the large-areal flexible cathode delivers an outstanding areal capacity of 6.3 mAh·cm^-2 at 0.5 C (5.86 mA·cm^-2),showing its promise for realizing practical high energy density flexible Li/S batteries.

关键词： lithium/sulfur battery flexible electrode multi-functional carbon glue high areal capacity

Crossover from 2D metal to 3D Dirac semimetal in metallic PtTe2 films with local Rashba effect

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Science Bulletin 2019年第15期64卷 1044-1048页

作者： Ke Deng Mingzhe Yan Chu-Ping Yu Jiaheng Li Xue Zhou Kenan Zhang Yuxin Zhao Koji Miyamoto Taichi Okuda wenhui duan Yang Wu Xiaoyan Zhong Shuyun Zhou State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics Tsinghua UniversityBeijing100084China National Center for Electron Microscopy in Beijing Key Laboratory of Advanced Materials(MOE)State Key Laboratory of New Ceramics and Fine ProcessingSchool of Materials Science and EngineeringTsinghua UniversityBeijing100084China Hiroshima Synchrotron Radiation Center Hiroshima UniversityHigashi-Hiroshima739-0046Japan Collaborative Innovation Center of Quantum Matter Beijing100084China Department of Physics and Tsinghua-Foxconn Nanotechnology Research Center Tsinghua UniversityBeijing100084China

PtTe2 and PtSe2 with trigonal structure have attracted extensive research interests since the discovery of type-II Dirac fermions in the bulk crystals. The evolution of the electronic structure from bulk 3D topological semimetal to 2D atomic thin films is an important scientific question. While a transition from 3D type-II Dirac semimetal in the bulk to 2D semiconductor in monolayer(ML) film has been reported for PtSe2, so far the evolution of electronic structure of atomically thin PtTe2 films still remains *** we report a systematic angle-resolved photoemission spectroscopy(ARPES) study of the electronic structure of high quality PtTe2 films grown by molecular beam epitaxy with thickness from 2 ML to 6 *** measurements show that PtTe2 films still remain metallic even down to 2 ML thickness, which is in sharp contrast to the semiconducting property of few layer PtSe2 films. Moreover, a transition from 2D metal to 3D type-II Dirac semimetal occurs at film thickness of 4–6 ML. In addition, Spin-ARPES measurements reveal helical spin textures induced by local Rashba effect in the bulk PtTe2 crystal, suggesting that similar hidden spin is also expected in few monolayer PtTe2 films. Our work reveals the transition from2D metal to 3D topological semimetal and provides new opportunities for investigating metallic 2D films with local Rashba effect.

关键词： PtTe2 Dirac semimetal Local Rashba effect Topological semimetal Topological superconductivity

Growth of large scale PtTe,PtTe_(2) and PtSe_(2) films on a wide range of substrates

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Nano Research 2021年第6期14卷 1663-1667页

作者： Kenan Zhang Meng Wang Xue Zhou Yuan Wang Shengchun Shen Ke Deng Huining Peng Jiaheng Li Xubo Lai Liuwan Zhang Yang Wu wenhui duan Pu Yu Shuyun Zhou State key Laboratory of Low Dimensional Quantum Physics and Department of Physics Tsinghua UniversityBeijing100084China Department of Mechanical Engineering and Tsinghua-Foxconn Nanotechnology Research Center Tsinghua UniversityBeijing100084China Collaborative Innovation Center of Quantum Matter Beijing100084China

1T phase of transition metal dichalcogenides(TMDCs)formed by group 10 transition metals(***,Pd)have attracted increasing interests due to their novel properties and potential device *** of large scale thin films with controlled phase is critical especially considering that these materials have relatively strong interlayer interaction and are difficult to *** we report the growth of centimeter-scale PtTe,1T-PtTe2 and 1T-PtSe2 films via direct deposition of Pt metals followed by tellurization or *** find that by controlling the Te flux,a hitherto-unexplored PtTe phase can also be obtained,which can be further tuned into PtTe2 by high temperature annealing under Te *** films with different thickness can be grown on a wide range of substrates,including NaCl which can be further dissolved to obtain free-standing PtTe2 or PtSe2 ***,a systematic thickness dependent resistivity and Hall conductivity measurements show that distinguished from the semiconducting PtSe2 with hole carriers,PtTe2 and PtTe films are *** work opens new opportunities for investigating the physical properties and potential applications of group 10 TMDC films and the new monochalcogenide PtTe film.

关键词： transition metal dichalcogenides(TMDCs) selenization tellurization PtSe2 PtTe2 PtTe

2D materials: Rising star for future applications

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The Innovation 2021年第2期2卷 1-2页

作者： Xiaolong Zou Yong Xu wenhui duan Shenzhen Geim Graphene Center Tsinghua-Berkeley Shenzhen Institute and Tsinghua Shenzhen International Graduate SchoolTsinghua UniversityShenzhen 518055China Department of Physics Tsinghua UniversityBeijing 100084China

Two-dimensional(2D)materials have attracted enormous research interest due to their predominant quantum effects and fascinating materials properties,which potentially lead to various important ***,the sheer openness of 2D materials makes their interactions with external stimuli particularly *** is much more convenient to modulate the materials properties of 2D systems by mechanical,electronic,optical,and magnetic modulations than in 3D bulks,advantageous for device control.

关键词： control. materials predominant

A general group theoretical method to unfold band structures and its application

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A general group theoretical method to unfold band structures...

Symmetry-adapted graph neural networks for constructing molecular dynamics force fields

第七届全国青年计算物理学术会议

作者： Huaqing Huang Fawei Zheng wenhui duan Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics Tsinghua University LCP Institute of Applied Physics and Calculational Mathematics

We present a general method to unfold energy bands of supercell calculations to primitive Brillouinzone using group theoretical *** the primitive translation group can beobtained from the supercell translation group via a direct product with an isomorphic factor ***,the energy band structure,which is related to translationalsymmetry of crystal,can be unfolded from supercell to primitive Brillouin *** the translation group

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Science China(Physics,Mechanics & Astronomy) 2021年第11期64卷 118-126页

作者： Zun Wang Chong Wang SiBo Zhao ShiQiao Du Yong Xu Bing-Lin Gu wenhui duan State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics Tsinghua UniversityBeijing 100084China Department of Physics Carnegie Mellon UniversityPittsburgh 15213USA Institute for Advanced Study Tsinghua UniversityBeijing 100084China Frontier Science Center for Quantum Information Beijing 100084China RIKEN Center for Emergent Matter Science(CEMS) WakoSaitama 351-0198Japan

Molecular dynamics is a powerful simulation tool to explore material *** realistic material systems are too large to be simulated using first-principles molecular *** molecular dynamics has a lower computational cost but requires accurate force fields to achieve chemical *** this work,we develop a symmetry-adapted graph neural network framework called the molecular dynamics graph neural network(MDGNN)to construct force fields automatically for molecular dynamics simulations for both molecules and *** architecture consistently preserves translation,rotation,and permutation invariance in the *** also propose a new feature engineering method that includes high-order terms of interatomic distances and demonstrate that the MDGNN accurately reproduces the results of both classical and first-principles molecular *** addition,we demonstrate that force fields constructed by the proposed model have good *** MDGNN is thus an efficient and promising option for performing molecular dynamics simulations of large-scale systems with high accuracy.

关键词： graph neural networks molecular dynamics force fields

基于细观结构性能和尺度的混凝土材料层次尺寸效应解析理论

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水利学报 2019年第11期50卷 1392-1399页

作者：李冬金浏杜修力刘晶波 duan Wen-hui 清华大学土木系北京100084 莫纳什大学土木系维多利亚州3800 北京工业大学城市减灾与防灾防护教育部重点实验室北京100124

本文以细观为基本研究尺度,认为混凝土材料层次尺寸效应主要根源于粗骨料、砂浆以及界面等细观结构性能和尺度的不确定性。首先,基于建立的能够考虑细观结构影响的混凝土I-型裂缝断裂破坏分析模型,采用理论解析法对不同级配混凝土宏观... 详细信息

本文以细观为基本研究尺度,认为混凝土材料层次尺寸效应主要根源于粗骨料、砂浆以及界面等细观结构性能和尺度的不确定性。首先,基于建立的能够考虑细观结构影响的混凝土I-型裂缝断裂破坏分析模型,采用理论解析法对不同级配混凝土宏观力学性能预测方法进行了修正;进而,提出了一套混凝土材料层次尺寸效应解析理论,并分析了混凝土宏观力学性能随细观结构性能和尺度的变化行为。分析结果表明:单轴拉伸加载条件下,强骨料夹杂混凝土中界面力学性能、骨料含量和最大骨料粒径均显著影响细观断裂裂缝中界面裂缝的占比,从而影响到混凝土宏观力学性能随细观结构性能和尺度的变化行为。

关键词：混凝土尺寸效应细观力学断裂力学

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纳米碳管电子结构和键合特性的第一原理研究

化学学报 2001年第12期59卷 2089-2092页

作者：周刚段文晖顾秉林清华大学物理系

利用第一原理方法对一系列尺寸变化的单层纳米碳管电子结构进行了研究.得到的总态密度和态密度随碳管半径R的变化情况与实验结果完全一致,Fermi能级处态密度值随着管径R的增大而减小,说明纳米碳管的化学活性随着管径的增大而增强.碳管中... 详细信息

利用第一原理方法对一系列尺寸变化的单层纳米碳管电子结构进行了研究.得到的总态密度和态密度随碳管半径R的变化情况与实验结果完全一致,Fermi能级处态密度值随着管径R的增大而减小,说明纳米碳管的化学活性随着管径的增大而增强.碳管中C-C之间的键合为2s和2p价电子混合而成的弯曲的σ,π键.随着管径R的增大,化学键的弯曲度逐渐减小,C-C之间的键合作用和结合能逐渐增强,电荷密度和对应的势场也逐渐减弱.这些结果表明管径较小的纳米碳管在复合材料的合成中具有一定的优势.

关键词：第一原理法纳米碳管化学键管径电子结构密度泛函