CO_2与Ni_5Ga_3(010)表面相互作用的理论研究

采用密度泛函理论,在Slab模型下,研究了CO_2在Ni_5Ga_3合金(010)面上的吸附确定了CO_2在Ni_5Ga_3(010)面上的吸附位点、吸附构型和吸附能,并对吸附成因进行了仔细分析.计算结果表明,CO_2在富Ni面上的吸附较贫Ni面上稳定,η~2-CO*结构是CO_2的优势吸附构型.电子结构分析结果显示,CO_2的4σ_g,3σ_u,1π_g,2π_u轨道与表面Ni原子d_(xz)和d_z~2轨道之间的相互作用是CO_2能够稳定吸附于表面的主要因素.     

固液反应球磨制备Al-Cu-Ni三元金属间化合物粉末

利用固液反应球磨技术制备了Al-Cu-Ni三元合金粉末.采用Ni球球磨wAl-33.2%wCu,wAl-54%wCu(Al2Cu)和wAl-70%wCu(AlCu)二元合金熔体,在893 K分别球磨wAl-33.2%wCu熔体12 h和24 h后均生成了Al7Cu4Ni粉末;在893 K球磨wAl-54%wCu12h后生成Al7Cu4Ni粉末,在993 K和1 123 K球磨wAl-54%wCu(Al2Cu)24 h后均生成Al0.28Cu0.69Ni0-粉末;在1 123 K球磨wAl-70%wCu(Al2Cu)24 h后生成Al0.28Cu0.69Ni0-粉末.同时,对Al-Cu-Ni三元合金相形成规律进行了研究,对固液反应球磨机理进行了探讨.     

Multiscale structures of Zr-based binary metallic glasses and the correlation with glass forming ability

Thermal behaviors and structures of three Zr-based binary glass formers, Zr50Cu50, Zr64Cu36 and Zr64Ni36, were investigated and compared using differential scanning calorimetry (DSC), transmission electron microscopy (TEM), high energy X-ray diffraction (XRD) and small angle X-ray scattering (SAXS). The high energy XRD results show that the bulk glass former Zr50Cu50 has a denser atomic packing efficiency and reduced mediumrange order than those of marginal glass formers Zr64Cu36 and Zr64Ni36. Based on TEM observations for the samples after heat treatment at 10 K above their crystallization onset temperatures, the number density of crystals for Zr50Cu50 was estimated to be 1023–1024 m?3, which was four-orders higher than that in Zr64Cu36 and Zr64Ni36 metallic glasses. SAXS results indicate that Zr50Cu50 has higher degree of nanoscale inhomogeneities than those in Zr64Cu36 and Zr64Ni36 at as-cast state. The observed multiscale structures are discussed in terms of the phase stability and glass-forming ability of Zr-based binary glass formers.     

Single sub-microwire solar cells based on the CdS-Cu2S and CdS-ZnS core-shell heterostructures

CdS sub-microwires with diameter of 200 nm were synthesized by a physical evaporation, Cu_2S and ZnS were decorated on CdS sub-microwires as shells by immersing the CdS core into Cu~+, Zn~(2+) and S~(2-)solutions,respectively. The single core-shell sub-microwires were separated individually on the regular Au pattern by the photolithography technique, and then two ends of the sub-microwires were well contacted with Au electrodes by using the electron beam lithography. The photovoltaic efficiencies of 4.54% and 1.40% were achieved by CdS-Cu_2S and CdS-ZnS core-shell heterostructure under AM 1.5 G illumination, respectively.     

Zr对Al-Ni-Y-(Zr,Cu)合金系非晶形成能力及热稳定性的影响

通过Zr部分取代Al80Ni10YsCu5中的Y,获得了Al80Ni10Y5-xZrxCus（x=0、1、2、3、4）铝基非晶合金．用XRD和DSC等测试手段1分析了单辊旋淬法制备的该合金非晶条带,研究了Zr对合金体系非晶形成能力和热稳定性的影响．结果表明,x=2或x=3的合金的衍射峰较为宽化;当x从0增加到2时,合金的晶化温度增加,此后,随x的进一步增加,合金的晶化温度先降低后又有所回升．Al80Ni10Y3Zr2Cu5合金既具有相对较好的非晶形成能力,又具有较高的热稳定性．     

Cu,Zr对Al-Ni-Zr-Cu-Y非晶合金的形成和热稳定性的影响

采用单辊旋淬技术,在真空条件下制备了快速凝固Al85Ni10Zr3Y2四元合金条带和Al80Ni10Zr8-xCuxY2(x=1,2,3,5)五元合金条带.利用X射线衍射及差热分析对条带进行了研究.结果表明,w(Cu)和w(Zr)对该合金系的非晶形成能力及热稳定性有显著影响,并且非晶合金的形成对这两种元素的质量分数很敏感.当w(Cu)和w(Zr)其中一种达到一较大值时,可以形成非晶合金或是以非晶相为主的合金,否则将只能得到晶体相.另外,Al80Ni10Zr7Cu1Y2,Al80Ni10Zr3Cu5Y2合金系具有较强的非晶形成能力,可形成完全非晶或以非晶为主体和部分晶体的复相材料.     

快速凝固Al85Ni8Zr3Cu2Y2非晶材料的形成及热稳定性分析

采用旋铸急冷工艺分别在大气和真空环境中获得了Al85Ni10Zr5和Al85Ni8Zr3Cu2Y2韧性非晶合金带材,利用X射线衍射和示差扫描量热仪(DSC)对条带的显微结构及热稳定性进行了分析.结果表明,无论在真空还是在大气条件下,Y,Cu元素的添加都提高了Al85Ni10Zr5合金的非晶形成能力及热稳定性.研究发现,合金成分及冷却速率对非晶的形成起了重要作用,而甩带环境对Al Ni Zr合金系的非晶形成影响不大.     

镍硫化物在酸性氯化物水溶液中的腐蚀溶出(Ⅰ)Ni_3S_2溶出

利用隔膜电解池研究了Ni_3S_2与Cu~(2 )/Cu~ 偶合反应速度,Cu_2S是Ni_3S_2腐蚀溶出良好阴极.Ni_3S_2的腐蚀溶出受固体扩散和电荷传递混合控制,反应活化能为11.596kJ/mol.     

Micro-alloying of yttrium in Zr-based bulk metallic glasses

The effect of yttrium addition on the glass-forming ability(GFA) and mechanical properties of the Zr-based (Zr_(0.525)Al_(0.1)Ti_(0.05)Cu_(0.179)Ni_(0.146))_(100-x)Y_x and(Zr_(0.55)Al_(0.15)Ni_(0.1)Cu_(0.2))_(100-x)Y_x(x=0,0.2,0.4 0.6,1,2) alloys was studied.Micro-alloying of 0.6%yttrium enhances the room temperature ductility as well as the GFA of the Zr-based alloys.The mechanism of enhancing the GFA and room temperature ductility was analyzed.It is indicated that proper yttrium addition stabilizes the...     

替代元素对化合物Gd_3 Ni和GdNi_2微结构的影响

采用X射线粉末衍射法,研究了化合物Gd_3(Ni_(1-x)Co_x)、(Gd_(1-x)Y_x)_3Ni和(Gd_(1-x)Y_x)Ni:(x=0,0.2,0.4,0.6,0.8,1.0)的晶体结构,并利用内标法精确测定其点阵参数的变化.研究结果表明,Gd_3(Ni_(1-x)Co_x)、(Gd_(1-x)Y_x),Ni和(Gd_(1-x)Y_x)Ni_3分别保持了Gd_3Ni和GdNi_3的晶体结构;这些化合物的点阵参数变化趋势符合费伽定律.     

Synergic catalytic effect of Ti hydride and Nb nanoparticles for improving hydrogenation and dehydrogenation kinetics of Mg-based nanocomposite

The Mg-9.3 wt% (TiH1.971-TiH)?0.7 wt% Nb nanocomposite has been synthesized by hydrogen plasma-metal reaction (HPMR) approach to enhance the hydrogen sorption kinetics of Mg at moderate temperatures by providing nanosizing effect of increasing H “diffusion channels” and adding transition metallic catalysts. The Mg nanoparticles (NPs) were in hexagonal shape range from 50 to 350 nm and the average size of the NPs was 177 nm. The small spherical TiH1.971, TiH and Nb NPs of about 25 nm uniformly decorated on the surface of the big Mg NPs. The Mg-TiH1.971-TiH-Nb nanocomposite could quickly absorb 5.6 wt% H2 within 5 min at 573 K and 4.5 wt% H2 within 5 min at 523 K, whereas the pure Mg prepared by HPMR could only absorb 4 and 1.5 wt% H2 at the same temperatures. TiH1.971, TiH and Nb NPs transformed into TiH2 and NbH during hydrogenation and recovered after dehydrogenation process. The apparent activation energies of the nanocomposite for hydrogenation and dehydrogenation were 45.0 and 50.7 kJ mol?1, which are much smaller than those of pure Mg NPs, 123.8 and 127.7 kJ mol?1. The improved sorption kinetics of the Mg-based nanocomposite at moderate temperatures and the small activation energy can be interpreted by the nanostructure of Mg and the synergic catalytic effects of Ti hydrides and Nb NPs.     

Pt-Ni合金团簇的结构与磁性的第一性原理研究

采用基于密度泛函理论的第一性原理计算程序包VASP(Vienna ab-initio Simulation Package)对Pt13,Ni13及Pt-Ni合金二十面体团簇进行了计算机模拟研究.研究表明,Pt13和Ni13团簇显现出完美的Ih(正二十面体)对称性,Pt13团簇的磁矩为2.13μB,Ni13团簇的平均原子磁矩也比其体块的原子磁矩有所增大.对Pt-Ni合金团簇,Pt原子倾向于偏析到团簇表面,团簇的平均最近邻键长随着Ni原子数目的增多而单调减小,总磁矩可通过Ni含量的变化而进行调制.     

Pt表面负载Ni单原子层膜性质的第一原理

利用密度泛函理论研究了Pt(111)表面上Ni负载单层的结构与性质,并与母体金属表面进行了对比.Ni负载单层表面与母体金属表面具有完全不同的弛豫行为和电子结构,晶格大小的差别使得负载的Ni原子d态趋于局域化,功函数增大,利于给电子分子的吸附.表面功函数可以作为一个定量指标,预测双金属催化剂的催化性能,辅助催化剂的设计.     

YBa_2Cu_3O_7超导材料的退化机制和保护方法的研究

本文报导了使用交流磁化率、XED、NQR、NMR等实验手段通过加速反应研究YBa_2Cu_3Or超导相在水中的退化机制问题。研究表明,水对超导相有很强的腐蚀作用,使之分解为CuO、Ba(OH)_2和Y-Ba化合物,Ba(OH)_2又进一步和大气中的CO_2反应生成BaCO_3o.DW-3胶涂层和金属管帽封装能有效地保护超导样品防止水或大气中水汽的侵蚀。     

YBa2CU3O7超导材料的退化机制和保护方法的研究

本文报导了使用交流磁化率、XRD、NQR、NMR等实验手段通过加速反应研究YBa_2Cu_3Q_7超导相在水中的退化机制问题。研究表明,水对超导相有很强的腐蚀作用,使之分解为CuO、Ba(OH)_2和Y-Ba化合物,Ba(OH)_2又进一步和大气中的CO_2反应生成BaCO_3。DW-3胶涂层和金属管帽封装能有效地保护超导样品防止水或大气中水汽的侵蚀。     

非晶态Cu_(71)Ni_(10)Sn_5P_(14)合金的晶化

用DSD法、X射线衍射法以及电镜观察分析了Cu_(71)Ni_(10)Sn_5P_(14)非晶态合金的晶化过程。证明该合金在晶化前发生非晶基体的相分离。此后,两种成分不同的非晶相分别按多型性晶化及共晶晶化的方式进行晶化反应。整个晶化过程分成三个主要阶段。     

Study on the effect of electrostatic interaction on core-shell nanoparticles preparation with microemulsion technique

The routine method for preparation of silica core-shell nanoparticles （NPs） is to carry out nucleation and shell coating through the hydrolysis of silane in water in oil （W/O） microemulsion to form three-dimensional netted silica shell. We found that electrostatic interaction of the core materials with shell materials would determine whether the stable core-shell silica NPs formed or not. The traditional important factors such as molecular weight of core materials or the thickness of the shell have no obvious relationship with it. And the stability of the core-shell silica NPs can be improved after changing the electric charge polarity by regulating the experiment condition of relevant materials ff some core materials cannot be doped inside to form the stable core-shell silica NPs based on the traditional method, which provided experimental and theoretic foundation for preparation and application of the core-shell silica NPs.     

RMg2Ni9(R=Ca,La)合金的电子结构与稳定性的第一原理研究

利用第一原理赝势平面波方法计算了C aM g2N i9,L aM g2N i9贮氢合金的电子结构,分析了合金中原子间的相互作用以及对合金稳定性的影响.结果表明:L aM g2N i9中N i-N i间的作用比C aM g2N i9中相应的原子间的作用强,使得C aM g2N i9比L aM g2N i9易于完成由N i-N i键到N i-H的转移,是导致L aM g2N i9合金吸氢量比C aM g2N i9合金吸氢量少的原因之一.     

Synthesis and Largely Enhanced Nonlinear Refraction of Au@Cu_2O Core-Shell Nanorods

Au@Cu_2O core-shell nanorods with tunable thickness of Cu_2O shell were synthesized and their linear and nonlinear optical responses were investigated. Two transverse plasmon resonance peaks were observed when the Au nanorods were coated with Cu_2O shells, which were adjusted by the Cu_2O shell thickness. The nonlinear absorption of the Au@Cu_2O nanorods is enhanced by 5 times at the longitudinal plasmon resonance wavelength compared with that of bare Au nanorods. More intriguingly, largely enhanced nonlinear refraction and suppressed nonlinear absorption at the transverse plasmon resonance wavelength were observed in the Au@Cu_2O nanorods. Our findings indicate the existence of strong local field enhancement at the interface between the Au core and the Cu_2O shell, which would provide a promising strategy in designing plasmonic nonlinear nanodevices with good nonlinear figures of merit.     

表面增强拉曼光谱研究尼古丁与金属纳米粒子的相互作用

以金、银纳米及Au@Ag、Au-Ag合金复合纳米粒子为基底,研究尼古丁分子的表面增强拉曼光谱,讨论分子在4种纳米粒子表面的作用方式及可能的吸附取向.结果表明,分子在金纳米和Au-Ag合金纳米粒子表面的吸附取向相同——垂直吸附,不同的是与金纳米粒子形成了稳定的N-Au键;由于银纳米粒子和Au@Ag核壳纳米粒子表面均富含大...