云南高校图书馆联盟文献共享服务平台- 国家重点基础研究发展计划(2006CB605102)

国家重点基础研究发展计划(2006CB605102): 作品数：20被引量：64H指数：3; 导出分析报告; 相关作者：王崇愚于涛陈丽群曹礼群党宏丽更多>>; 相关机构：钢铁研究总院中南林业科技大学清华大学中国科学院更多>>; 相关期刊：《Chinese Physics B》《Science Bulletin》《物理学报》《自然科学进展》更多>>; 相关主题：电子结构NIKINK刃型位错分子动力学更多>>; 相关领域：理学金属学及工艺一般工业技术医药卫生更多>>

CO adsorption on small Au_n(n=1-7) clusters supported on a reduced rutile TiO_2(110) surface:a first-principles study被引量：2: 《Chinese Physics B》2011年第3期360-365,共6页王云江王崇愚王山鹰; supported by the National Natural Science Foundation of China (Grant No. 10604035);the National Basic Research Program of China (Grant No. 2006CB605102); CO adsorption on small Aun （n = 1 - 7） clusters which are supported by a partially reduced rutile TiO2（110） surface has been investigated by the first-principles method. The low coordinated sites of Au clusters ar...; 关键词：FIRST-PRINCIPLES molecular adsorption supported cluster 1

First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO: 《Chinese Physics B》2010年第1期257-261,共5页黄贵洋王崇愚王建涛; Project supported by "973 Project" of Ministry of Science and Technology of China (Grant No. 2006CB605102); A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated （0001） surface in wnrtzite ZnO was performed. The 0 vacancy and interstitial are found to diffuse much more easily in...; 关键词：SEMICONDUCTOR surface diffusion first-principles calculation

Effects of alloying Re and Ru in the edge-dislocation core of the Ni/Ni_3Al interface被引量：1: 《Chinese Physics B》2009年第9期3928-3933,共6页王聪王崇愚; supported by the National Key Basic Research Program of China (Grant No 2006CB605102); Investigations of alloying Re and Ru in the [110]（001） dislocation core of the Ni/Ni3Al interface were conducted within the framework of density functional theory. The energetic calculations show that both elements ...; 关键词：nickel alloys dislocation-structures ab initio electron theory

镍基单晶高温合金相界面错配位错网络的演化被引量：3: 《物理学报》2009年第F06期156-160,共5页朱弢王崇愚干勇; 国家重点基础研究发展计划(批准号:2006CB605102);中国博士后科学基金(批准号:20070420392)资助的课题~~; 运用分子动力学方法,研究了镍基单晶高温合金γ/γ′相界面错配位错网络的特征.通过对界面位错的形成、位错的反应、位错网络的演化等现象的分析发现,在温度场影响下,位错网络将由弛豫初期的十四面体演化成最终的正六面体.; 关键词：镍基单晶高温合金相界面错配位错位错网络演化分子动力学

The effect of hydrogen on the electronic structure of kink in bcc iron: 《Science China(Technological Sciences)》2009年第5期1212-1218,共7页CHEN LiQun1,QIU ZhengChen1,YU Tao2 & WANG ChongYu2,3,4 1 College of Sciences,Central South University of Forestry and Technology,Changsha 410004,China 2 Central Iron and Steel Research Institute,Beijing 100081,China 3 Department of Physics,Tsinghua University,Beijing 100084,China 4 International Center for Materials Physics,Chinese Academy of Sciences,Shenyang 110016,China; Supported by the National Basic Research Program of China (Grant No. 2006CB605102);Science Foundation of Central South University of Forestry & Technology (Grant No. 06y016); The electronic structures of kinks in the [100](010) and 1/2[111](-110) edge dislocations in bcc iron containing hydrogen are investigated by means of the first-principles DMol method and the discrete variational meth...; 关键词：ELECTRONIC structure DISLOCATION KINK IMPURITY

Dislocation formation and twinning from the crack tip in Ni_3Al:molecular dynamics simulations被引量：3: 《Chinese Physics B》2009年第1期251-258,共8页谢红献王崇愚于涛杜俊平; Project supported by the National Basic Research Program of China (Grant No 2006CB605102);the National Natural Science Foundation of China (Grant No 90306016); The mechanism of low-temperature deformation in a fracture process of Ll2 Ni3Al is studied by molecular dynamic simulations. Owing to the unstable stacking energy, the [011] superdislocation is dissociated into partia...; 关键词：molecular dynamic CRACK Shockley partial dislocation stacking fault

The first-principles study on the doping effect of Re in Ni_3Al被引量：3: 《Progress in Natural Science:Materials International》2008年第7期861-866,共6页Song Yu Chongyu Wang Tao Yu; Using first-principles density function for molecules method （DMol） and discrete variational method （DVM） based on the density functional theory, we studied the doping effect of Re in Ni3Al. The structure relaxati...; 关键词：The first-principles RE NI3AL

三维复合介质波动方程多尺度辛几何算法被引量：1: 《计算数学》2008年第4期437-448,共12页董巧丽曹礼群翟方曼; 国家自然科学基金重大研究计划项目(No.90405016);国家重点基础研究发展规划资助项目(No.2006CB605102).; 本文针对三维复合介质波动方程,提出了一类多尺度辛几何算法.其主要内容有:1.快速振荡系数三维波动方程的多尺度渐近分析与收敛性估计;2.均匀化波动方程的辛几何算法;3.多尺度辛几何算法与数值实验结果.; 关键词：多尺度渐近展开式波动方程复合介质有限元法辛几何算法

复合介质与界面传热的多物理模型与计算: 《工程热物理学报》2008年第10期1711-1714,共4页罗剑兰曹礼群; 国家自然科学基金重大研究计划项目(No.90405016);国家重点基础研究发展规划资助项目(No.2006CB605102); 本文针对周期和随机结构复相介质与界面的多尺度热问题,提出了一个多物理模型和耦合算法,内容包括:计算界面导热系数的分子动力学方法;随机结构宏观有效导热系数和温度场的均匀化与多尺度方法;界面温度场与宏观温度场的关联模式及局域...; 关键词：双曲型热传导方程复合介质与界面随机场分子动力学方法跨尺度算法

Electronic structure and physical properties of stable and metastable phases in YN: Density-functional theory calculations被引量：1: 《Chinese Science Bulletin》2008年第20期3131-3137,共7页GUAN PengFei WANG ChongYu YU Tao; the National Basic Research Program of China (Grant No.2006CB605102); Local density functional is investigated using the full-potential linearized augmented plane wave (FP-LAPW) method for YN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a la...; 关键词：氮化钇稳定相亚稳相相变电子结构密度泛涵理论计算

国家重点基础研究发展计划(2006CB605102)