基本信息
都时禹  男  博导  中国科学院宁波材料技术与工程研究所
电子邮件: dushiyu@nimte.ac.cn
通信地址: 宁波市镇海区中官西路1219号
邮政编码: 315201

招生信息

   
招生专业
080501-材料物理与化学
0703J1-纳米科学与技术
070203-原子与分子物理
招生方向
能源材料理论计算
理论计算材料化学
核能材料理论研究

工作经历

   
工作简历
2014-01~现在, 中科院材料所, 研究员
2009-07~2013-12,美国洛斯阿拉莫斯国家实验室, 博士后研究员,客座科学家

出版信息

   
发表论文
(1) 电场对固态材料反应性的影响:单层石墨烯范例, Electric Field Effect on the Reactivity of Solid State Materials: The Case of Single Layer Graphene, Adv. Funct. Mater., 2020, 通讯作者
(2) 低功函数高载流子迁移率二维半导体Lu2CT2(T=F,OH)MXene, Two-dimensional semiconducting Lu2CT2(T=F,OH) MXene with low work function and high carrier mobility, Nanoscale, 2020, 通讯作者
(3) 从第一性原理计算对U2Mo3Si4化合物的理论研究,, Theoretical investigations on the U2Mo3Si4 compound from first-principles calculations,, Progress in Nuclear Energy, 2020, 通讯作者
(4) 二维含氯过渡金属碳化物和氮化物的结构、力学和电学性能, Structural, mechanical and electronic properties of two-dimensional chlorine-terminated transition metal carbides and nitrides,, Journal of Physics: Condensed Matter, 2019, 通讯作者
(5) 通过第一性原理研究预测取代层状三元化合物系列(Zr1 xTx)3Al3C5(T=Hf,Nb,和V)的结构和性能, Predictions of the structures and properties of the substituted layered ternary compound series (Zr1-xTx)3Al3C5 (T=Hf, Nb, and V) through first-principles studies,, J Phys Condens Matter, 2019, 通讯作者
(6) 少层半导体MXene的电子、光学和输运的第一性原理研究, First-principles study of the electronic, optical and transport of few-layer semiconducting MXene,, Computational Materials Science, 2019, 通讯作者
(7) Mg@ C60纳米片晶及其12.50%的储氢容量, Mg@C60 nano-lamellae and its 12.50 wt% hydrogen storage capacity, International Journal of Hydrogen Energy, 2019, 通讯作者
(8) 密度泛函理论计算U3Si5的电子结构、力学性能和缺陷形成能, Electronic structures, mechanical properties and defect formation energies of U3Si5 from density functional theory calculation, Progress in Nuclear Energy, 2019, 通讯作者
(9) 基于AFM技术的碳纳米结构压致超润滑性与图像对比度反演的相互识别, The Mutual Identification between the Pressure-Induced Superlubricity and the Image Contrast Inversion of Carbon Nanostructures from AFM Technology, J. Phys. Chem. Lett, 2019, 通讯作者
(10) 通过改变层厚和施加应变来调节Ti2CO2 MXene的导电性,, [10] Tuning the Electrical Conductivity of Ti2CO2 MXene by Varying the Layer Thickness and Applying Strains,, J. Phys. Chem. C,, 2019, 通讯作者
(11) 二维羟基官能化和缺碳碳化钪,ScCxOH,一种直接带隙半导体, [11] Two-Dimensional Hydroxyl-Functionalized and Carbon-Deficient Scandium Carbide, ScCxOH, a Direct Band Gap Semiconductor, ACS Nano, 2019, 通讯作者
(12) 用粒子群优化方法研究Fe-Cr-Al合金原子间势,, [12] Development of interatomic potentials for Fe-Cr-Al alloy with the particle swarm optimization method,, Journal of Alloys and Compounds, 2019, 通讯作者
(13) β-SiC/M n+1AlCn(M=Sc,Ti,V,Cr,Zr,Nb,Mo,Hf,Ta;n=1,2)界面稳定性与性能的第一性原理研究, [13] First-principles study on the stability and properties of β-SiC/ Mn+1AlCn (M=Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta; n=1,2) interfaces, Journal of Physics and Chemistry of Solids,, 2019, 通讯作者
(14) 含硫氮小分子包合物的吸附行为及相平衡, [14] Adsorption Behaviors and Phase Equilibria for Clathrate Hydrates of Sulfur- and Nitrogen-Containing Small Molecules, J. Phys. Chem. C, 2019, 通讯作者
(15) 甲烷、二氧化碳及其混合物水合物相平衡的巨正则蒙特卡罗模拟, [15] Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide and its Mixture Hydrates, J. Chem. Phys. B, 2018, 通讯作者
(16) (Cu,Ni,Al,Zn)镧系合金还原电位的新公式对乏核燃料电解热处理的启示, [16] New formulation for reduction potentials of (Cu, Ni, Al, Zn)–lanthanide alloys – Implications for electrolysis-based pyroprocessing of spent nuclear fuel, Electrochemistry Communications,, 2018, 通讯作者
(17) 半导体Sc3(CN)F2MXene电热性能的第一性原理研究, [17] First-principles study on the electrical and thermal properties of the semiconducting Sc3(CN)F2MXene, RSC Adv, 2018, 通讯作者
(18) 不同表面功能化和掺杂对M2CTx–M2CO2异质结器件电子输运特性的影响,, [18] Effects of Different Surface Functionalization and Doping on the Electronic Transport Properties of M2CTx–M2CO2 Heterojunction Devices,, J. Phys. Chem. C, 2018, 通讯作者
(19) 从Sc2C(OH)2转变为Sc2CO2MXene过程中中间态间的双极磁性半导体,, [19] Bipolar magnetic semiconductors among intermediate states during the conversion from Sc2C(OH)2 to Sc2CO2MXene,, Nanoscale, 2018, 通讯作者
(20) 烧结后期UO2晶粒异常长大的相场研究, Abnormal grain growth of UO2 with pores in the final stage of sintering: A phase field study, Comp. Mater. Sci., 2018, 通讯作者
(21) 层状三元碳化物系统U-Al-C的理论研究与合成, A theoretical investigation and synthesis of layered ternary carbide system U-Al-C,, Ceramics International, 2018, 通讯作者
(22) The development of cladding materials for the accident tolerant fuel system from the Materials Genome Initiative, Scripta Materialia, 2017, 通讯作者
(23) Current rectification induced by V-doped and Sc-doped in Ti2CO2 devices, Computational Materials Science, 2017, 通讯作者
(24) Theoretical investigations on helium trapping in the Zr/Ti2AlC interface, Surface & Coatings Technology, 2017, 通讯作者
(25) Synthesis and Electrochemical Properties of Two-Dimensional Hafnium Carbide, ACS NANO, 2017, 通讯作者
(26) Rare earth separations by selective borate crystallization, Nature Communications, 2017, 通讯作者
(27) Ab Initio Studies on the Clathrate Hydrates of Some Nitrogen and Sulfur Containing Gases, J. Phys. Chem. A, 2017, 通讯作者
(28) Electronic and Transport Properties of Ti2CO2 MXene Nanoribbons, J. Phys. Chem. C, 2016, 通讯作者
(29) 3D Graphene Oxide Micropatterns Achieved by Roller-Assisted Microcontact Printing Induced Interface Integral Peel and Transfer, Adv. Mater. Interfaces, 2016, 第 2 作者
(30) Hybridization of inorganic CoB noncrystal with graphene and its Kubas-enhanced hydrogen adsorption at room temperature, RSC Advance, 2016, 通讯作者
(31) Substrate-dependent Aux cluster: A new insight into Aux/CeO2, Applied Surface Science, 2016, 第 6 作者
(32) Intrinsic Structural, Electrical, Thermal, and Mechanical Properties of the Promising Conductor Mo2C MXene, J. Phys. Chem. C, 2016, 通讯作者
(33) Influence of helium atoms on the shear behavior of the fiber/matrix interphase of SiC/SiC composite, J. Nucl. Mater., 2016, 通讯作者
(34) The thermal and electrical properties of the promising semiconductor MXene Hf2CO2, Scientific Reports, 2016, 通讯作者
(35) Revisiting alpha decay-based near-light-speed particle propulsion, Applied Radiation and Isotopes, 2016, 通讯作者
(36) VFFDT: A New Software for Preparing AMBER Force Field Parameters for Metal-Containing Molecular Systems, J. Chem. Inf. Model., 2016, 通讯作者
(37) A New Two-Dimensional Zirconium Carbide MXene by Selective Etching of Al3C3 from Nanolaminated Zr3Al3C5, Angew. Chem. Int. Ed., 2016, 通讯作者
(38) Promising electron mobility and high thermal conductivity in Sc2CT2 (T=F, OH) MXenes, Nanoscale, 2016, 通讯作者
(39) Crystal structures and mechanical properties of M(Mg, Sr, Ba, La)xCa1−xB6 solid solution: a first principles study, Ceramics International, 2016, 通讯作者
(40) Ash Fusion Properties From Molecular Dynamics Simulation: The Role Of The Ratio Of Silicon And Aluminum, Energy & Fuels, 2016, 通讯作者
(41) Improving Lysis of Single Bacterial Cells by a Modified Alkaline-Thermal Shock Procedure, BioTechniques, 2016, 第 2 作者
(42) First-principles investigations on the electronic structures of U3Si2, J. Nucl. Mater, 2016, 通讯作者
(43) New insight into the helium-induced damage in MAX phase Ti3AlC2 by First-principles studies, J. Chem. Phys., 2015, 通讯作者
(44) Uranyl Carboxyphosphonates derived from Hydrothermal in situ Ligand Reaction: Syntheses, Structures and Computational Investigations, 2015, 通讯作者
(45) Fast Joining SiC ceramics with Ti3SiC2 tape film by Electric Field-Assisted Sintering Technology, J. Nucl. Mater., 2015, 通讯作者
(46) Role of the surface effect on the structural, electronic and mechanical properties of the carbide MXenes, Europhysics Letters, 2015, 通讯作者
(47) ancake pi-pi Bonding Goes Double: Unexpected 4e/All-Sites Bonding in Boron- and Nitrogen-Doped Phenalenyls, J. Phys. Chem. Lett., 2015, 第 3 作者
(48) The evolution of mechanical and structural properties at the fiber/matrix interphase of SiC/SiC composites, Comp. Mater. Sci., 2015, 通讯作者
(49) Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation, Mol. Phys., 2015, 通讯作者
(50) Anisotropic Thermal Conductivity in Uranium Dioxide, Nature Communication, 2014, 第 2 作者
(51) Encapsulation kinetics and dynamics of carbon monoxide in clathrate, Nature Communication, 2014, 第 2 作者
(52) Crystal structure and encapsulation dynamics of ice II-structured neon hydrate, Proceedings of the National Academy of the Sciences of the United States of America, 2014, 通讯作者
(53) Multiscale Development of a Fission Gas Thermal Conductivity Model: Coupling Atomic, Meso and Continuum Level Simulations, J. Nucl. Mater., 2013, 第 4 作者
(54) The Kinetics Study of (S2 +S) Reaction by Chaperon Mechanism, J. Chem. Phys., 2011, 第 1 作者
(55) The interaction of ClO radical with liquid water, J. Am. Chem. Soc., 2009, 第 1 作者
(56) Study of electronic structure and dynamics of interacting free radicals influenced by water, J. Chem. Phys., 2009, 第 1 作者

科研活动

   
科研项目
( 1 ) 能源材料理论计算与模拟, 负责人, 中国科学院计划, 2014-01--2017-12
( 2 ) 下一代反应堆系统与材料相关技术研究, 负责人, 中国科学院计划, 2014-01--2016-07
( 3 ) 先进核燃料包壳的材料基因组多尺度软件设计开发和 应用示范, 负责人, 国家任务, 2016-07--2021-06
( 4 ) 关键核能技术交叉团队, 负责人, 中国科学院计划, 2014-01--2017-12
( 5 ) MXene纳米压电器件的材料设计与性能研究, 负责人, 国家任务, 2019-01--2022-12