Fission of doubly charged iron and aluminium clusters

We present a statistical fragmentation study of doubly charged iron and aluminum clusters of less than 60 atoms. At low excitation energies we find that the evaporation of one charged monomer is the most probable decay channel (asymmetric fission). When the excitation energy increases there is a competition between evaporation of a charged monomer and a charged dimer. For higher energies the number of channels increases and the multifragmentation mode appears at about 2.5 eV/atom. Presented by M.E. Madjet at the International Conference on “Atomic Nuclei and Metallic Clusters”, Prague, September 1–5, 1997.     

Annealing effect on adhesion properties of poly(butylene terephthalate)

Injection-molded poly(butylene terephthalate) (PBT) is generally annealed at a temperature above the operating temperature to remove residual internal stress and obtain high-dimensional stability. However, this annealing treatment causes poor adhesion property and affected quality and lifetime for the products. In this study, a plausible mechanism for why such problems are caused by the annealing treatment is proposed using additive free PBT. After PBT was annealed under given conditions, surface structure and adhesion strength with an epoxy adhesive were examined. Surface roughness of the PBT film monotonically increased with increasing annealing time, and the tensile adhesive strength concurrently decreased. In addition, the height difference between hill and valley of the surface after adhesive failure became larger, meaning that the failure took place in the PBT phase beneath the interface with the epoxy region. Based on these findings, it was claimed that the poor adhesion of PBT after the annealing treatment originated from a weak boundary layer, which was formed at the outermost surface of PBT. Finally, the presence of the weak boundary layer was directly confirmed by transmission electron microscopy.     

第一性原理研究Be-S共掺杂AlN纳米片的电子结构和光学性质

基于密度泛函理论体系下广义梯度近似(GGA),利用第一性原理方法计算了Be替代Al、S替代N和Be-S共掺杂对氮化铝纳米片的电子结构和光学性质的影响.计算结果表明,掺杂改变了氮化铝纳米片的带隙,但仍显示半导体特性. Be掺杂类型对氮化铝纳米片的晶体结构影响不大,而S掺杂和Be-S共掺杂都使得氮化铝纳米片有不同程度的弯曲.同时Be-S共掺杂中S原子起到激活受主杂质Be原子的作用,使得受主能级向低能方向移动.共掺杂比单掺杂具有更高的受主原子浓度,并减小局域化程度.光学性质也发生较大改变:S原子掺杂氮化铝纳米片的介电函数虚部出现第二介电峰,Be掺杂和Be-S共掺杂使得损失谱的能量区间有所展宽,峰值降低并向高能区移动.     

Internal mechanical stresses and the thermodynamic and adhesion parameters of the metal condensate-single-crystal silicon system

The kinetics of generation of internal mechanical stresses ??(d) in chromium, copper, gold, and aluminum thin films on single-crystal silicon substrates at different deposition rates has been experimentally investigated using the cantilever method. A two-step character of the variations in internal tensile stresses has been revealed. The regularities of the formation of the maximum level of mechanical stresses in the condensates under investigation have been established. The energy and adhesion parameters of chromium, copper, gold, and aluminum nanolayers on silicon, germanium, and nickel substrates have been studied using the macroscopic methods of surface physics. The interfacial energy, interfacial tension, work of adhesion, interfacial charge, and a new energy characteristic of the interfacial layer, namely, the energy of adhesive bonds, which exceeds the interfacial energy, have been determined.     

Element segregation on the surfaces of pure aluminum foils

The surface segregation trend of trace elements in pure aluminum foils was investigated by density functional theory. The model of nine-layer Al(1 0 0) slab substituted partially by trace element atoms was proposed for calculating surface segregation energy. The calculating results show that (i) B, Mg, Si, Ga, Ge, Y, In, Sn, Sb, Pb and Bi exhibit negative segregation energy and possibly move to the surface, while Be, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zr exhibit positive segregation energies and migrated into the bulk; (ii) the segregation energy was found to be related with the covalent radius, the relaxed position at the surface of the substituting atom and the surface energy; (iii) the segregation behavior of trace element generates lots of defects and dislocation, which can increase the initial pitting nucleation sites in the surface of aluminum foils; (iv) the impurity atom concentration was tested with Pb-doped surfaces, the calculated negative segregation energies in all coverage increases rapidly with the Pb coverage. These conclusions are helpful for designing of the chemical composition and to advance the tunnel etching of aluminum foils.     

Fe-Cr-Al合金氧化膜形成机理电子理论研究

通过自编软件建立了Fe-Cr-Al合金表面、氧化膜/基体界面模型,采用递归法计算了合金元素在Fe-Cr-Al合金表面、氧化膜/基体界面的环境敏感镶嵌能、亲和能、结合能、态密度等电子结构参数.从电子层次系统研究了Fe-Cr-Al合金氧化膜的形成机理、稀土元素和杂质硫对氧化膜形成过程及黏附性的影响机理.研究表明Fe-Cr-Al合金中Al的偏聚驱动力远大于Y,Cr.氧化初期氧从合金表面向合金内部扩散,合金内部Al向合金表面扩散,使合金形成富铝、氧表面层;氧与Al间的亲和力较大（亲和能低）,氧原子容易与Al结合生成Al₂O₃保护膜;合金中加入Y后,Y在合金表面偏聚,抑制Al向合金表面扩散,氧化膜的横向生长得到有效控制,从而避免氧化膜皱褶形貌的发生,提高氧化膜的黏附性;合金内部的S通过扩散汇集在基体/氧化膜界面,S使界面区原子的总能增高,总态密度降低,减小了界面的稳定性,进而削弱氧化膜与合金基体的结合力. 关键词： 电子结构 高温氧化 Fe-Cr-Al合金     

硅铝酸银分子筛吸附氖原子的第一性原理计算

采用基于第一性原理的密度泛函理论(DFT)和局域密度近似(LDA)方法,优化计算硅铝酸银分子筛吸附Ne原子体系的几何结构,能量,电子能带和电荷密度分布。结果表明,硅铝酸银为层状的周期结构,具有直径为a=5.390 Å的孔道。在分子晶体孔道的轴线上,桥O原子附近(I)和表面Ag+离子附近(II)的能量均有利于对Ne原子的吸附。尽管Ne(I)的能量最低,但是SiO4四面体排斥产生的能垒在动力学上不利于Ne原子的吸附。电子能带和电荷分布显示,Ne(II)原子主要受库仑极化的影响,其电子能带的能量较高,Ne(I)原子与桥O原子之间的共价作用能够降低对应的电子能带能量。     

硅铝酸银分子筛吸附氖原子的第一性原理计算

采用基于第一性原理的密度泛函理论(DFT)和局域密度近似(LDA)方法,优化计算硅铝酸银分子筛吸附Ne原子体系的几何结构,能量,电子能带和电荷密度分布。结果表明,硅铝酸银为层状的周期结构,具有直径为a=5.390 Å的孔道。在分子晶体孔道的轴线上,桥O原子附近(I)和表面Ag+离子附近(II)的能量均有利于对Ne原子的吸附。尽管Ne(I)的能量最低,但是SiO4四面体排斥产生的能垒在动力学上不利于Ne原子的吸附。电子能带和电荷分布显示,Ne(II)原子主要受库仑极化的影响,其电子能带的能量较高,Ne(I)原子与桥O原子之间的共价作用能够降低对应的电子能带能量。     

Use of the direct negative Cu ion beam deposition for the control of the properties of Cu thin film

Direct metal ion beam deposition (DMIBD) technique for Cu thin film metallization is characterized. With suitable operating conditions, secondary Cu⁻ ion yield, ion/atom arrival rate ratio, ion beam energy spreads were optimized at 15%, 0.3, and 10%, respectively.After optimization of DMIBD system, the effect of Cu ion beam energy on the resistivity, adhesion strength, and surface morphology of Cu thin film was investigated. TEM micrograph shows that the film prepared at 75 eV was polycrystalline, while the film prepared at 0 eV was vertical columnar structure.As ion beam energy is increased from 25 to 75 eV, the resistivity is decreased from 6.21 to 2.09 μΩ cm, while the critical load to cause adhesion failure was increased to about 13 N at 200 eV, which is four-times higher that that of 25 eV.     

超高速撞击2A12铝过程中铝原子的光谱辐射特征

为了揭示超高速撞击2A12铝中铝原子的光谱辐射特征,利用建立的二级轻气炮加载系统和光谱仪采集系统,采集3种不同实验条件下的光谱辐射强度并结合量子力学对2A12铝靶中铝原子的能级理论进行了描述。在Al原子球形壳层中发现,电子的相对几率4πr2R2随相对原子中心的距离r变化的图形具有波动性的特点,电子在能级及其附近运动;原子核周围的电子在能级轨道出现的几率最大,电子在能级轨道周围出现的几率较小;Al的原子光谱都出现一定的展宽,验证了电子的能级跃迁释放或吸收能量的几率亦随原子中电子的位置波动变化。实验结果还表明:随着碰撞速度的增大,在Al原子光谱中波长较小谱线的辐射强度增加较快,波长较长谱线的辐射强度增加缓慢。     

Study on the orientation of silver films by ion-beam assisted deposition

Low energy ion beam assisted deposition (IBAD) was employed to prepare Ag films on Mo/Si (100) substrate. It was found that Ag films deposited by sputtering method without ion beam bombardment were preferred (111) orientation. When the depositing film was simultaneously bombardment by Ar⁺ beam perpendicular to the film surface at ion/atom arrival ratio of 0.18, the prepared films exhibited weak (111) and (200) mixed orientations. When the direction of Ar⁺ beam was off-normal direction of the film surface, Ag films showed highly preferred (111) orientation. Monte Carlo method was used to calculate the sputtering yields of Ar⁺ ions at various incident and azimuth angles. The effects of channeling and surface free energy on the crystallographic orientation of Ag films were discussed.     

Pseudopotential calculations of relaxation and formation energy of a (1/2, 1/2, 1/2) interstitial defect in aluminum

The pseudopotential form factors used previously by the authors to study the vacancy formation in aluminum are employed to calculate the atom displacements around and formation energy of an interstitial aluminum atom placed at the center (1/2, 1/2, 1/2) of the face-centered cubic unit cell with encouraging results.     

聚对苯二甲酸丁二醇酯二聚体键离能的理论研究

采用密度泛函理论方法对聚对苯二甲酸丁二醇酯(PBT)二聚体的键离能进行了计算.为了选取较为精确的方法来计算PBT各个键的键离能,以与PBT具有相同的酯基官能团的乙酸乙酯为模型参照物.采用M062X, B3P86, M06, PBE0, wB97xD方法分别在基组6-31G(d), 6-311G(d), 6-311+G(d, p), 6-311++G(d, p), cc-pVDZ, cc-pVTZ水平下对乙酸乙酯的键离能进行计算.通过对比计算结果与iBonD数据库的乙酸乙酯实验测定值可知,M062X在基组6-311G(d)水平下计算结果与实验值最为接近.因此,本研究采用M062X方法在基组6-311G(d)水平下对聚对苯二甲酸丁二醇酯(PBT)二聚体的键离能进行计算.计算结果表明：在PBT的各键中C-C_arcmatic键的键离能最大,主链上的C-C键离能最小,为370.9 kJ/mol.其次就是C-O键,为404.6 kJ/mol.基于PBT键离能的计算结果,设计了3条PBT二聚体热降解过程可能形成的反应路径,分析了热解产物的形成机理.结果表明PBT二聚体热解过程可...     

Atomic structures and electronic properties of interfaces between aluminum and carbides/nitrides: A first-principles study

We perform a first-principles investigation of the atomic structures and electronic properties of interfaces between aluminum and four kinds of ceramics, TiC, TiN, VC and VN, under three orientations (001), (110) and (111). We find that the stable interfaces are those with bonding between Al atom and metalloid C (or N) atom, which is attributed to the overlap of p states of Al and d states of metalloid atoms at Femi level forming covalent components. Among the interfaces with the three orientations, the (111) interfaces are found to possess the largest adhesion energy in that the stacking of atoms follows intrinsic atomic distribution and this interfacial bonding is relatively strong. It is also found that the interfaces between Al and metal carbides (TiC and VC) are more stable than those between Al and metal nitrides (TiN and VN).     

Theoretical study of the migration of the hydrogen atom adsorbed on aluminum nanowire

We study the behavior of a hydrogen atom adsorbed on aluminum nanowire based on density functional theory. In this study, we focus on the electronic structure, potential energy surface (PES), and quantum mechanical effects on hydrogen and deuterium atoms. The activation energy of the diffusion of a hydrogen atom to the axis direction is derived as 0.19 eV from PES calculations. The probability density, which is calculated by including quantum effects, is localized on an aluminum top site in both cases of hydrogen and deuterium atoms of the ground state. In addition, some excited states are distributed between aluminum atoms on the surface of the nanowire. The energy difference between the ground state and these excited states are below 0.1 eV, which is much smaller than the activation energy of PES calculations. Thus using these excited states, hydrogen and deuterium atoms may move to the axial direction easily. We also discuss the electronic structure of the nanowire surface using quantum energy density defined by one of the authors.     

Reactive Compatibilization of Poly(Butylene Terephthalate)/Acrylonitrile-Styrene-Acrylate Blends by Epoxy Resin: Morphology and Mechanical Properties

The effect on the notched Izod impact strength of poly(butylene terephthalate) (PBT) by blending it with acrylonitrile-styrene-acrylate (ASA) was examined. Epoxy resin (ER) was demonstrated to be an efficient compatibilizer for the partially compatible blends of PBT/ASA. It requires only a very small amount of ER to improve the toughness of the PBT/ASA blends drastically. Furthermore, there exists an optimum proportion of ER added to achieve maximum notched Izod impact strength. Transmission electron microscopy (TEM) observation suggests that the ER in the PBT/ASA/ER blends suppressing the tendency of coalescence of ASA, leading to better dispersion of the ASA particles. Field emission scanning electron microscopy (FESEM) shows that ER enhances the phase dispersion and the interfacial adhesion between the PBT and ASA phases, it improves the compatibility between PBT and ASA. The compositions in the interphase was continuous, which results in multiphase composites with a graded interphase. It is suggested that enhanced interphase adhesion was necessary to obtain improved dispersion, fine phase morphology, and better toughness.     

Study on the Non-isothermal Melt Crystallization Kinetics of PTT/PBT Blends

Macro-kinetic models, namely the modified Avrami, Ozawa, Mo, and Kissinger models, were applied to investigate the non-isothermal melt crystallization process of PTT/PBT blends by DSC measurements. It was found that the modified Avrami model can describe the non-isothermal melt crystallization processes of PTT/PBT blends fairly well. When the cooling rates range from 5 to 20°C/min, the Ozawa model could be used to satisfactorily describe the early stage of crystallization. However, the Ozawa model didn't fit the polymer blends in the late stage of crystallization, because it ignored the influence of secondary crystallization. Under the conditions of the non-isothermal melt crystallization, it was found that the cooling rates and the blend composition affect the crystallization for blends according to Kissinger crystallization kinetics parameters. The crystallization kinetics constant K_a increases with increasing cooling rate, indicating the crystallization rates of PTT, PBT, and PTT/PBT blends were improved. The crystallization kinetic activation energy parameters are good agreement with the results from isothermal crystallization processes of the polymer blends. The crystallization activation energy of PTT/PBT blends is higher than the activation energy of PTT and PBT.     

低能原子簇轰击金属簿膜引起的级联碰撞(Ⅱ)——注入簇原子的加速

研究了能量为１ｋｅＶ／ａｔｏｍ的金原子簇和０．２ｋｅＶ／ａｔｏｍ的铝原子簇轰击金薄膜产生的级联碰撞。用分子动力学模拟计算了注入靶后的簇原子能量分布及其随时间的演化。结果表明，在原子簇注入引起的级联碰憧中，簇原子除了将能量传递给靶原子外，尚有可能破加速。簇原子的最高能量可大于它的初始能量；分析了原子簇注入引起的多次碰撞效应，并用经典力学守恒定律计算了一个簇原子发生二次散射后的能量增益，用以解释注入原子的加速机制。 关键词：     

Tunable adsorption on carbon nanotubes

We investigated the adsorption of a single atom, hydrogen and aluminum, on single-wall carbon nanotubes from first principles. The adsorption is exothermic, and the associated binding energy varies inversely as the radius of the zigzag tube. We found that the adsorption of a single atom and related properties can be modified continuously and reversibly by the external radial deformation. The binding energy on the high curvature site of the deformed tube increases with increasing radial deformation. The effects of curvature and radial deformation depend on the chirality of the tube.     

Al原子在Pb基底上的沉积过程研究

利用分子动力学方法模拟了Al原子在Pb基底上的沉积过程. 对Al原子在Pb基底(001)面上沉积的形态与Pb原子在Al(001)基底上沉积的形态做了比较. 由于界面间势垒的不同, 两个体系界面间的形态有明显的差异. 分析了基底温度、基底晶面指向、沉积原子的入射动能对界面间原子混合的影响. 模拟结果显示: 随着基底温度升高, 基底原子的可移动性大大增加, 与沉积原子发生较大程度的混合; 入射能的改变对界面间原子的混合影响很小; 基底表面取不同的晶格指向时, 基底与沉积原子间的混合行为也有明显的不同. 利用径向分布函数分析了沉积原子的入射能对薄膜中原子排列有序性的影响. 较高入射能对应更有序的薄膜结构; 由径向分布函数的结构可以推测Al原子在Pb(001)基底表面沉积时界面间可能有金属间化合物生成. 关键词： Pb/Al体系 沉积过程 分子动力学 入射能