晶体相场方法模拟纳米孪晶结构

应用双模晶体相场模型,模拟共格纳米孪晶结构.结果表明:球状晶粒生长成的共格孪晶片层,在共格面上的原子排列有变形,容易出现位错;条状晶粒凝固生长成的共格孪晶界,比用球状晶粒长大生成的共格孪晶界的原子排列整齐.应用晶体相场模型,可以精确计算纳米孪晶带的厚度,设计和控制带内的原子层数,实现人工操纵纳米共格孪晶片层结构,指导实验研究纳米孪晶结构及其与性能的关系.     

γ-TiAl金属间化合物面缺陷能的分子动力学研究

运用分子动力学方法，对γ-TiAl金属间化合物的面缺陷能(层错能和孪晶能)进行了研究. 计算得到γ-TiAl不同滑移系(或孪生系)的整体堆垛层错能曲线，结果表明，γ-TiAl较一般fcc晶体结构的金属可动滑移系(孪生系)的数量减少，在外界条件下呈脆性. 研究孪生系(1/6)〈112〉{111}的弛豫的整体堆垛层错(GSF)能和整体孪晶(GTF)能曲线，对不稳定层错能γ_usf、稳定层错能γ_sf和不稳定孪晶能γ_usf值进行分析，可以预知， γ-TiAl的主要变形机理为孪生系(1/6)〈112〉{111}的孪生和普通滑移系(1/6)〈110〉{111}的滑移，以及超滑移系(1/2)〈011〉{111}的滑移. 关键词： γ-TiAl')" href="#">γ-TiAl 堆垛层错能 孪晶能 分子动力学     

Ni4Ti3沉淀相对NiTi形状记忆合金相变行为的影响

采用第二近邻修正型嵌入原子势的分子动力学方法，建立了共格沉淀相与半共格沉淀相块状/柱状模型，模拟了温度诱发相变和应力诱发相变，分析了Ni₄Ti₃沉淀相对Ni Ti形状记忆合金相变行为的影响．结果表明，Ni₄Ti₃沉淀相本征应变诱发的弹性应力场对相变中马氏体变体类型、形核位置、分布等有重要影响.在温度诱发相变时，共格沉淀相促进部分马氏体变体的形核生长，能显著提高Ni Ti超弹性形状记忆合金的马氏体相变开始温度;在应力诱发相变时，Ni₄Ti₃沉淀相使马氏体早于无沉淀相区域形核，导致了相变应力降低、抑制了马氏体解孪，减小了应力-应变曲线的滞回环.     

以新型原子距边矢量ν估计和预测烷烃核磁共振碳谱(13C NMR)化学位移(CSC)

系统研究了核磁共振碳谱与化学位移和规律,以及分子拓扑指数在定量[结]构[波]谱关系（QSSR）中的应用. 本文基于分子路径长度矢量p=（P₁, P₂, P, …, P_m）与分子中原子相互作用, 提出了一种新型原子距边矢量并发现它与烷烃¹³C NMR 化学位移有良好线性相关性, 回归方程及其统计参数为: CSC=aν+ap₃=∑^m_j=0a_jν_j+a₁₀p₃=a₀(ν₀₌₁)+a₁ν₁+a₂ν₂+a₃ν₃+a₄ν₄+bP₃, R>0.990, EV=94.5%, RMS<0.772, F=49.069-3513.18, 结果良好.     

晶体生长的层错机制及其生长动力学

面心立方晶体中层错矢量为1/6<112>和1/3<111>的堆垛层错在生长面{111}上的露头处产生了亚台阶(sub-step)。基于亚台阶的原子图象的分析,本文讨论了层错生长机制及其生长动力学,证明了亚台阶处的成核势垒总是小于二维成核势垒,解释了近年来所观察到的堆垛层错作为生长台阶源的实验事实。 关键词：     

晶界对纳米多晶铝中冲击波阵面结构影响的分子动力学研究

用分子动力学方法研究了纳米多晶铝在冲击加载下的冲击波阵面结构及塑性变形机理.模拟研究结果表明:在弹性先驱波之后,是晶界间滑移和变形主导了前期的塑性变形机理;然后是不全位错在界面上成核和向晶粒内传播,然后在晶粒内形成堆垛层错、孪晶和全位错的过程主导了后期的塑性变形机理.冲击波阵面扫过之后留下的结构特征是堆垛层错和孪晶留在晶粒内,大部分全位错则湮灭于对面晶界.这个由两阶段塑性变形过程导致的时序性塑性波阵面结构是过去未见报道过的. 关键词： 晶界 塑性变形 冲击波阵面 分子动力学     

Mn(SiO2)3(M=Fe,Co,Ni;n=1-3)团簇的几何结构、光电性质及磁性

基于密度泛函理论中的广义梯度近似系统研究M_n(SiO₂)₃(M=Fe,Co,Ni;n=1-3)团簇的几何结构、光电性质和磁学性质.结果表明:Fe,Co原子相对于Ni原子更易于在(SiO₂)₃团簇上聚集;通过分析团簇的分裂途径及其产物,发现稳定性较好的氧化硅是一种很好的用于负载过渡金属"岛膜"的载体材料;M_n(SiO₂)₃团簇的能隙恰好位于近红外光谱范围内.通过磁性分析发现,该复合团簇的磁矩主要局域在过渡金属原子周围,而且,Fe₂(SiO₂)₃和Co₃(SiO₂)₃具有相对较大的磁矩,这主要源于过渡金属原子的d轨道间相互耦合.能隙和磁性两方面性质进一步肯定了二氧化硅磁性复合材料在医学界被用作光动力靶向治疗的可观前景.     

非共格孪晶界面位移矢量的测定与分析

模拟计算指出,在孪生取向的面心立方双晶中,二者如无整体位移,除了共格孪晶界面以外,所有的非共格孪晶界面两边最近邻的阵点间距仅为0.408a(a为点阵常数)。而原子半径r=0.707a,故有0.299a的部分相叠加。通过两部分晶体的整体位移可以使界面能显著降低。实验测定了(111),(122),(121)及(765)四个非共格孪晶界面的位移矢量,它们分别是0.254a,0.300a,0.204a及0.126a。 关键词：     

n+1维双sine-Gordon模型的Coleman相变

本文计算了n+1维双sinc-Gordon模型的高斯有效势,在高斯有效势近似下,证明:n≥3的模型是平凡的,n<3的模型存在一个Coleman相交点,临界耦合参数为β_cr=(2ⁿ⁺²π^(n+1)/2(α_1R+α_2R/4)^(3-n)/2)/(Γ(1/2(3-n))(α_1R+α_2R/16)). 关键词：     

Fe-Si-Al合金结构的研究

本文叙述了利用电子显微镜对含10％Si和5％Al的Fe-Si-Al高导磁合金薄膜进行的结构研究。发现了基体为有序面心立方Fe₃(Al,Si)结构,其晶格参数为5.70±0.03?,该值在Fe₃Si和Fe₃Al晶格参数之间,说明部分Si原子为Al原子所置换。并获得三套基体和析出相合成的电子衍射图,相应确定了基体和析出相的取向关系:(001)_基‖(110)_相;[100]_基‖[00I]_相;[010]_基‖[I10]_相。对析出相的萃取碳复型,在电子显微镜中进行选区衍射,获得了立方Fe₃(Al,Si)C_x相的结构。提出:Fe原子占据面心;Al或Si原子占据顶角;C原子占据体心的看法。 关键词：     

Perfect Single Qubit Mirroring Effects on Two and Three Maximally Entangled Qubits

Perfect quantum state mirroring in a chain of N spins is defined as the condition in which the state |iof the chain is swapped into the state |N-i within a time evolution interval τ.Such a phenomenon is an interesting way of transfering entanglement.An expressions for the perfect mirroring of a single qubit contained in a spin chain were proposed in the past.We exploit such an expressions for calculating the evolution times in chains of both two and three spins.In the case of a chain of two qubits,we derive conditions under which the associated four Bell states diagonalize the Hamiltonian.It is found that for the two Bell states |Φ+and|Φ-,perfect mirroring does not occur(i.e.entanglement is not preserved under swapping).On the other hand,perfect single qubit mirror effect(entanglement preservation) indeed occurs for the other two Bell states |Ψ+and|Ψ- which are mapped into |Φ+and|Φ-respectively.For the case of a chain of three qubits,the effects of a perfect single qubit mirroring on a set of four maximally entangled three qubit states ψ1,ψ2,χ1,and χ2 are studied.Due to the fact that quantum mirroring preserves maximal entanglement,the states ψ1 and ψ2 are not altered.However,quantum mirroring changes the states χ1 and χ2 only if we apply perfect quantum state mirroring in the site a=1 of the three qubits spin chain.The above constrains the preservation of maximal entanglement under qubit mirroring of such a state.Due to the fact that swapping has already been experimentally tested,a posible experimental implementations of single qubit mirroring is possible.     

Grain-boundary faceting at a = 3, [110]/{112} grain boundary in a cubic zirconia bicrystal

The atomic structure of a = 3, [110]/{112} grain boundary in a yttria-stabilized cubic zirconia bicrystal has been investigated by high-resolution transmission electron microscopy (HRTEM). It was found that the grain boundary migrated to form periodic facets, although the bicrystal was initially joined so as to have the symmetric boundary plane of {112}. The faceted boundary planes were indexed as {111}/{115}. The structure of the {111}/{115} grain boundary was composed of an alternate array of two types of structure unit: {112}- and {111}-type structure units. HRTEM observations combined with lattice statics calculations verified that both crystals were relatively shifted by (α/4)[110] along the rotation axis to form a stable grain-boundary structure. A weak-beam dark-field image revealed that there was a periodic array of dislocations along the grain boundary. The grain-boundary dislocations were considered to be introduced by the slight misorientation from the perfect = 3 orientation. The fact that the periodicity of the facets corresponded to that of the grain-boundary dislocations must indicate that the introduction of the grain-boundary dislocations is closely related to the periodicity of the facets. An atomic flipping model has been proposed for the facet growth from the initial = 3, {112} grain boundary.     

Structure and magneto-optical properties of fine-grain garnet thin films

The structure and magneto-optical properties of fine-grain garnet thin films crystallized by the rapid recurrent thermal annealing (RRTA) method have been studied. The RRAT method has been used to crystallize BiGaDyIG garnet single-layer or BiGaDyIG/AI double-layer films and to get nanometer grain size (about 30–50 nm), which results in a large Faraday rotation angle, a smoother surface and fewer voids in the films. Meanwhile we have discovered that the Faraday rotation angle increases with the number of recurrences during the rapid annealing and quenching. With the more recurrent annealing one can not only get a strong Faraday effect, but it suppresses the appearance of DyFeO₃ phase in garnet films, which has been explained very well. By applying the new method, the as-deposited films have been succesfully crystallized to the (BiDy)₃(FeGa)₅O₁₂ garnet phase. They exhibited excellent magneto-optical properties with a coercivity of about 1500 Oe and effective Faraday rotation angle of 1.5°. The composition, magnetic and magneto-optical properties of the crystallized garnet films have been examined.     

Nb/Au/(1 1 0)YBa2Cu3O7−δ Josephson junctions: evidence against atomic scaled “corner junctions”

We report on I–V characteristics for in situ formed Nb/Au/(1 1 0)YBa₂Cu₃O_7−δ (YBCO) Josephson junction, where the homoepitaxial (1 1 0)YBCO film shows ultra-smooth surface morphology. The field dependence of critical supercurrent I_c shows anisotropic large junction behavior with normal Fraunhofer patterns expected from BCS model of d_x²−y² wave superconductors. This strongly suggests that the Nb/Au/(1 1 0)YBCO junctions cannot be regarded as atomic scaled corner junctions, in contrast with (0 0 1)/(1 1 0)YBCO grain boundary junctions to show “π-junction” with a pronounced dip near zero fields in field modulation of I_c.     

(InAs)1/(GaSb)1超晶格原子链的第一原理研究

利用第一原理平面波赝势法, 对(InAs)₁/(GaSb)₁超晶格原子链的原子结构、力学特性、电子能带结构、 声子结构和光学特性进行研究, 并结合密度泛函理论数值原子轨道赝势法和非平衡格林函数法计算量子输运特性. 与二维层结构的(InAs)₁/(GaSb)₁超晶格相比, (InAs)₁/(GaSb)₁超晶格原子链的能带结构有明显不同, 在某些情况下表现为金属能带特性. 对理想条件下(InAs)₁/(GaSb)₁ 超晶格原子链的力学强度计算表明, 该结构可承受的应变高达 ε=0.19. 通过对声子结构的完整布里渊区分析, 研究了(InAs)₁/(GaSb)₁超晶格原子链的结构稳定性. 对两端接触电极为Al纳米线的InAs/GaSb超晶格原子链的电子输运特性计算表明, 电导随链长和应变的改变而发生非单调变化.光吸收谱的计算结果表现出在红外波段具有陡峭吸收边, 截止波长随超晶格原子链的结构而变化.预计InAs/GaSb超晶格原子链可应用于红外光电子纳米器件, 通过改变超晶格原子链的结构来调节光电响应波段.     

Theoretical study of the critical current of YBa2Cu3O7−δ bicrystals with hole-deficient grain boundaries

We develop a theory of the critical current across grain boundaries in YBa₂Cu₃O_7−δ bicrystals. Experiments have shown that there is hole depletion near a boundary and the concentration profiles have been determined for specific cases. These results mean that the critical temperature is a function of distance from the boundary. Taking this function from experiment as input into the theory, we study two specific boundaries: a boundary with a 7° misorientation angle about [100] which is known to be strongly coupled for the purposes of current flow, and a 31° boundary which is known to be weakly coupled. Using Ginzburg-Landau theory, we determine the dependence of the critical current density (j_c) on temperature and the spatial dependence of the order parameter for these boundaries. The results show that the oxygen depletion can account for a major portion of the change from weak to strong coupling of boundaries as the misorientation angle is increased.     

The effect of thickness and annealing condition on the microstructure and magnetic properties of Fe/Pt multilayer thin films

[Fe(0.5 nm)/Pt(0.5 nm)]₄₀, [Fe(1 nm)/Pt(1.5 nm)]₂₀ and [Fe(3 nm)/Pt(3 nm)]₁₀ multilayer were prepared by DC magnetron sputtering. By conventional furnace annealing (CA) at 270–600 °C for various time, all of the films still remained the disordered structure with the soft magnetic phase. By rapid thermal annealing (RTA) at 500 °C for various time, we obtained the [Fe(1 nm)/Pt(1.5 nm)]₂₀ and [Fe(3 nm)/Pt(3 nm)]₁₀ films with L1₂ ordered FePt₃ phase which was almost ferromagnetic at room temperature. However, the [Fe(0.5 nm)/Pt(0.5 nm)]₄₀ films was still disordered state even under RTA. Compared with CA, RTA exposed an outstanding effect on accelerating the phase transition when the film thickness is over [Fe(0.5 nm)/Pt(0.5 nm)]₄₀.     

用低能电子衍射谱计算过渡金属吸附CO的表面结构

本文用低能电子衍射谱研究了CO分子吸附在过渡金属上的表面结构。     

阈值附近撕裂模的非线性行为

电阻率型m≥2的撕裂模在线性不稳定性阈值附近的非线性演化方程可以表示为 ?-Q²A+K²/2A²à-Q²(δ△_1e)/(△_1e)A³=0。这里A为模的幅值,Q为线性增长率,K为模的波矢,△_e为线性模匹配计算中的外区解的对数微分差,δ△_1e为非线性效应对于对数微分差的贡献。本文除在拟线性近似下推导出该方程外,还仔细讨论了该模的非线性行为。在对称电流分布sheet pinch模型的特例下,可以证明δ△_1e=0,不存在新的平衡点。 关键词：