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刘莎莎

作品数:9 被引量:34H指数:3
供职机构:大连理工大学更多>>
发文基金:国家自然科学基金大连市科技计划项目国家重点基础研究发展计划更多>>
相关领域:理学金属学及工艺一般工业技术化学工程更多>>

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9 条 记 录,以下是 1-9
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Visualization of Metal-to-Ligand and Ligand-to-Ligand Charge Transfer in MetaloLigand Complexes
2009年
Three methods including the atomic resolved density of state, charge difference density, and the transition density matrix are used to visualize metal to ligand charge transfer (MLCT) in ruthenium(II) ammine complex. The atomic resolved density of state shows that there is density of Ru on the HOMOs. All the density is localized on the ammine, which reveals that the excited electrons in the Ru complex are delocalized over the ammine ligand. The charge difference density shows that all the holes are localized on the Ru and the electrons on the ammine. The localization explains the MLCT on excitation. The transition density matrix shows that there is electron-hole coherence between Ru and ammine. These methods are also used to examine the MLCT in Os(bpy)2(p0p)Cl ("Osp0p": bpy=2,2-bipyrldyl; p0p=4,4'- bipyridyl) and the ligand-to-ligand charge transfer (LLCT) in Alq3. The calculated results show that these methods are powerful to examine MLCT and LLCT in the metal-ligand system.
丁勇郭建秀王相思刘莎莎马凤才
关键词:VISUALIZATION
钛合金表面激光熔覆钴基复合涂层改性研究
钛合金作为优秀的航空航天材料,一直因较低的硬度与较差的耐磨性等限制了自身的应用。近年来,激光熔覆技术作为表面改性领域的研究热点之一,可以为该问题的解决提供极具前景的途径。同时,高温强度较好的钴基合金是航空工业中的优异材料...
刘莎莎
关键词:激光熔覆钛合金显微组织表面改性
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氧化锆增韧机制在激光熔覆技术中的应用被引量:12
2014年
陶瓷粉末氧化锆在激光熔覆技术中的主要增韧机制有相变增韧和弥散增韧,将其作为增韧相以适当的比例添加到钴基合金粉末(Stellite-6)中,选择合适的工艺参数,在钛合金TA15表面制备出了掺杂5%(质量分数)氧化锆的钴基合金涂层。实验结果表明:含有氧化锆的钴基合金涂层的晶粒得到细化,组织均匀分布,涂层的致密度得到提高;含有氧化锆熔覆层中的裂纹得到了修复,熔覆层的组织性能得到改善,X射线衍射的分析也证实了熔覆层中存在单斜相的氧化锆,即发生了相变增韧;同时氧化锆的加入提高了熔覆层的显微硬度和耐磨性,从而为改善激光熔覆层的性能提供了一定的参考。
张维平路董华余娟娟张珊刘莎莎
关键词:激光光学激光熔覆增韧机制氧化锆显微硬度
密度泛函理论研究2种新型染料分子的分子内电荷转移现象被引量:1
2012年
采用量子化学方法研究了2种新型有机染料分子P1和P4,几何优化和基态性质计算采用B3LYP密度泛函,基组为6-311G(d).由于P1和P4分子中分别存在2个对称的吸电子基团,所以2个染料分子的电子结构存在明显的特点:2个紧邻简并最低空轨道(LowestUnoccupied Molecular Orbital,LUMO)轨道.P1和P4最高占据轨道(Highest Occupied Mo-lecular Orbital,HOMO)到LUMO轨道的跃迁能级差分别为2.79和3.26eV.同时,采用含时密度泛函方法(Time-Dependent Density Functional Theory,TDDFT)研究了2个染料分子的激发态性质.通过电荷差异密度理论方法(Charge Different Density,CDD)直观的展示了分子内电荷转移的现象.对于P1,电荷转移的方向是从苯甲酸基团到2个二氰乙烯基噻吩苯基团;对于P4,电荷是由2个二氰乙烯基联苯基团基团向苯甲酸基转移.
刘莎莎周凤杰张亚萍宋鹏丁勇刘晓霞
关键词:分子内电荷转移态密度
Optical Properties of Neutral and Charged Low Band Gap Alternating Copolyfluorenes: TD-DFT Investigation
2009年
Electronic structure and optical properties of neutral and charged low band gap alternating copolyfluorenes (Green 1, which is based on alternating repeating units consisting of alkyl-substituted fluorene and a thiophene-[1,2,5]thiadiazolo-[3,4]quinoxaline-thiophene (T-TDQ-T) unit were investigated theoretically with time-dependent density functional theory (TD-DFT) method, and their excited state properties were further analyzed with 2D site and 3D cube representations. For neutral Green 1, the band gap, binding energy, exciton binding energy, and nuclear relaxation energy were obtained. The transition dipole moments of neutral and charged Green 1 are compared using 3D transition density, which reveals the orientation and strength of transition dipole moments. The charge redistribution of neutral and charged Green 1 upon excitation are displayed and compared with 3D charge difference density. The electron-hole coherences of neutral and charged Green 1 upon excitation are investigated with 2D site representation (transition density matrix). The excited state properties of neutral Green 1 calculated with TD-DFT method are compared with that calculated with ZINDO method, which reveals the importance of electron-electron interaction (in TD-DFT) in the excited state properties.
丁勇赵俊凤王相思刘莎莎马凤才
聚苯胺对甲醇气体传感机制的理论研究
<正>聚苯胺(PANI)化学稳定性良好,导电能力可调,是导电高分子家族的重要成员。PANI对许有机挥发性有机化合物等客体分子有良好的电学响应性,在化学传感领域有很好的应用前景。近年来,
刘莎莎刘晓霞
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表面增强拉曼光谱化学增强的理论研究
20世纪70年代,人们在电化学拉曼散射实验中发现一种新颖的现象:当分子吸附或靠近某种特定金属表面时,分子的拉曼散射信号被极大地增强。这种现象后来被称为表面增强拉曼光谱散射(SERS),它可将拉曼信号强度提高106数量级。...
刘莎莎
关键词:表面增强拉曼光谱吡啶分子激光光谱密度泛函罗丹明6G
Chemical Enhancement on Surface-Enhanced Resonance Raman Scattering of Au3-1,4-BenzenedithioI-Au3 Junction
2011年
Surface-enhanced Raman scattering (SERS) and surface-enhanced resonance Raman scattering (SERRS) spectra of the 1,4-benzenedithiol molecule in the junction of two Au3 clusters have been calculated using density functional theory (DFT) and time-dependent DFT method. In order to investigate the contribution of charge transfer (CT) enhancement, the wavelengths of incident light are chosen to be at resonance with four representative excited states, which correspond to CT in four different forms. Compared with SERS spectrum, SERRS spectra are enhanced enormously with distinct enhancement factors, which can be attributed to CT resonance in different forms.
赵秀明田小锐刘莎莎李源作陈茂笃
TA15表面激光熔覆钴基复合涂层显微组织和耐磨性研究(英文)被引量:15
2014年
利用横流CO2激光器在TA15钛合金表面通过优化的激光熔覆工艺制备出原位自生的多种颗粒增强钴基复合涂层,以增强表面的耐磨性和硬度。利用X射线衍射(XRD)、金相、扫描电镜(SEM)、硬度测试机和磨损试验机等方法对熔覆层进行分析。结果表明,熔覆层的显微结构主要由γ-Co、α-Ti固溶体和弥散分布的原位自生TiB2,、Cr5Si3,、TiC、WB、SiC、Co3Ti、NiC颗粒组成,这些多种颗粒增强相弥散分布在细小的树枝晶组织之间。熔覆层的显微硬度比基体提高很多,HV达到10000 MPa左右,约为基体硬度的3倍。与钛合金相比,熔覆层的耐磨性也有显著提高,其磨损率约为钛合金的1/12。熔覆层的磨损机理具有粘着磨损和磨粒磨损的混合特征。
刘莎莎王宇航张维平
关键词:激光熔覆耐磨性显微组织显微硬度
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