铁的冲击相变机制的分子动力学研究

 用分子动力学方法模拟计算了在冲击波加载条件下,单晶铁中的结构相变（由体心立方结构α相到六角密排结构ε相）,相互作用势采用铁的嵌入式原子势（EAM）,单晶铁样品的尺寸为28.7 nm×22.9 nm×22.9 nm,总原子数为1.28×10⁶个。通过推动一个运动活塞对静止靶的作用来产生冲击压缩,加载方向沿单晶铁的[100]晶向。通过对原子位置的追踪,揭示了铁的冲击相变机制,计算结果表明相变机制包括两步：首先是在{011}面上的原子受到沿〈100〉晶向的压缩,使{011}面转化成正六角形密排面;然后是在{011}面上原子沿〈0-11〉晶向的滑移,完成由bcc结构到hcp结构的相变。同时发现滑移面只出现在与冲击波加载方向平行的(011)和(0-11)面上。     

Quantitative Rietveld texture analysis of CaSiO(3) perovskite deformed in a diamond anvil cell

The Rietveld method is used to extract quantitative texture information from a single synchrotron diffraction image of a CaSiO(3) perovskite sample deformed in axial compression in a diamond anvil cell. The image used for analysis was taken in radial geometry at 49?GPa and room temperature. We obtain a preferred orientation of {100} lattice planes oriented perpendicular to the compression direction and this is compatible with [Formula: see text] slip.     

Orientation effect on the parameters of the polymorphic transformation of graphite under shock compression

A large effect of the shock compression direction with respect to the crystallographic planes of graphite on the detected pressure and rate of the transformation of graphite to a diamond or diamond-like high-pressure phase has been revealed. The effect is pronounced in more ordered graphite. The results indicate that shifts in basal planes complicate high-rate graphite-diamond transformation.     

Molecular dynamics simulation of the plastic behavior anisotropy of shock-compressed monocrystal nickel

Molecular dynamics simulations were used to study the plastic behavior of monocrystalline nickel under shock compression along the [100] and [110] orientations. The shock Hugoniot relation, local stress curve, and process of microstructure development were determined. Results showed the apparent anisotropic behavior of monocrystalline nickel under shock compression. The separation of elastic and plastic waves was also obvious. Plastic deformation was more severely altered along the [110] direction than the [100] direction. The main microstructure phase transformed from face-centered cubic to body-centered cubic and generated a large-scale and low-density stacking fault along the family of { 111 } crystal planes under shock compression along the [100] direction. By contrast, the main mechanism of plastic deformation in the [110] direction was the nucleation of the hexagonal, close-packed phase, which generated a high density of stacking faults along the [110] and[1?10] directions.     

冲击波压缩下含纳米孔洞单晶铁的结构相变研究

利用分子动力学模拟方法对含纳米孔洞的单晶铁在冲击波压缩下的结构相变(由体心立方结构α到六角密排结构ε)进行了研究,单晶铁样品的尺寸为17.2nm×17.2nm×17.2nm，总原子数428341个，在样品的中央预置一个直径为1.12nm的孔洞，利用一活塞分别以350，500，1087m/s的速度撞击样品产生冲击波，对应的冲击波压缩应力分别为12，17，35GPa.撞击方向沿单晶铁的［100］晶向.计算结果表明，在冲击波压缩下，孔洞对铁中的相变起了诱导作用，伴随着孔洞的塌陷，相变首先出现在孔洞周围的(011)面和(011)面上，然后扩展到整个样品.通过分析冲击压缩下原子的位移历史，解释了相变的微观机制，发现孔洞周围的原子在{011}面上沿〈011〉晶向滑移，离孔洞中心距离越近的{011}面上的原子容易滑移，间隔一层的{011}面与相邻层原子的移动位移幅度不同，这种相对滑移导致出现了新的结构(hcp结构). 关键词： 相变 分子动力学 冲击波 纳米孔洞     

ZnO／AlN／Si（111）薄膜的外延生长和性能研究

用常压金属化学气相沉积法(MOCVD)在Si(111)衬底上制备了马赛克结构ZnO单晶薄膜。引入低温Al N缓冲层以阻止衬底氧化、缓解热失配和晶格失配。薄膜双晶X射线衍射2θ/ω联动扫描只出现了Si(111)、ZnO(000l)及Al N(000l)的衍射峰。ZnO/Al N/Si(111)薄膜C方向晶格常量为0.5195nm,表明在面方向处于张应力状态;其对称(0002)面和斜对称(1012)面的双晶X射线衍ω摇摆曲线半峰全宽分别为460″和1105″;干涉显微镜观察其表面有微裂纹,裂纹密度为20cm-1;3μm×3μm范围的原子力显微镜均方根粗糙度为1.5nm;激光实时监测曲线表明薄膜为准二维生长,生长速率4.3μm/h。低温10K光致发光光谱观察到了薄膜的自由激子、束缚激子发射及它们的声子伴线。所有结果表明,采用金属化学气相沉积法并引入Al N为缓冲层能有效提高Si(111)衬底上ZnO薄膜的质量。     

X-ray standing wave analysis of the effect of isotopic composition on the lattice constants of Si and Ge

The x-ray standing wave (XSW) technique is used to measure the isotopic mass dependence of the lattice constants of Si and Ge. Backreflection allows substrates of moderate crystallinity to be used while high order reflection yields high accuracy. The XSW, generated by the substrate, serves as a reference for the lattice planes of an epilayer of different isotopic composition. Employing XSW and photoemission, the position of the surface planes is determined from which the lattice constant difference Deltaa is calculated. Scaled to DeltaM = 1 amu we find (Deltaa/a) of -0.36x10(-5) and -0.88x10(-5) for Ge and -1.8x10(-5) and -3.0x10(-5) for Si at 300 and 30 K, respectively.     

诊断LiF单晶弹性变形的瞬态X射线衍射

利用瞬态X射线衍射技术对LiF单晶沿晶向[100]方向冲击加载的晶格变形进行了诊断研究。实验在神光Ⅱ装置的球形靶上进行,北四路激光驱动Cu靶获得的类He线作为X射线背光源,第九路为加载光源,对大小为7mm×7mm、厚300μm的受激光加载的LiF单晶衍射,实验获得了LiF单晶晶面(200)压缩和未压缩状态的衍射信号。实验结果表明:LiF单晶在激光沿[100]方向冲击加载下,晶格发生了弹性变形,(200)晶面间距变小,衍射线上移,晶格压缩量为11%;该瞬态X射线衍射技术可用于冲击加载下的微观动态响应特性测量。     

Structural transformations on Cu(110) under molecular iodine action

Interaction of molecular iodine with the Cu(110) surface is investigated by the methods of ultrahigh vacuum scanning tunneling microscopy (STM) and low energy electron diffraction (LEED). It is found that at the coverage θ =0.5 monolayer (ML) iodine forms a simple commensurate c(2×2) lattice. Further exposure of iodine leads to uniaxial compression of the c(2×2) lattice along the 〈110〉 direction of the substrate. The STM data indicate that compression of the iodine layer proceeds through formation of striped domain walls. As the coverage is saturated at θ = 0.63 ML, iodine forms a uniformly compressed quasi-hexagonal structure. Further exposure of iodine on the Cu(110) surface results in growth of a copper iodide film. STM images of thin (7 to 20 Å) CuI films reveal, in addition to atomic modulation, a superstructure with a period of 90 to 100 Å consisting of double stripes. A structure model of the copper iodide surface allowing for CuI lattice contraction and formation of double stripe domain walls is proposed.     

The 4:5 Si-to-SiC atomic lattice matching interfaces in the system of Si(111) heteroepitaxially grown on 6H-SiC(001) substrates

Corresponding lattice planes of 4:5 Si-to-SiC atomic matching structures are observed at the Si(111)/6H-SiC(001) interface. The periodical Si/SiC interface structure is further illustrated and characterized by an atomic model derived from experiment results. It is discovered that there is a minor lattice mismatch of 0.26% in the structure. Moreover, the atomic structure of the interface and its stability are energetically investigated by molecular dynamics simulations. The results demonstrate that the atomic relaxations caused by lattice mismatch are slight to the growth of a perfect crystalline Si film and the interfaces are quite stable with the formation energy of ?22.452 eV.     

Bulk A15, high TC Nb3Si synthesized by shock compression

A shock wave compression technique has been used to convert bulk quantities of Nb₃Si into the A15 phase. The recovered material has a lattice parameter of 5.091 ± 0.006 Å. It also has an inductive T_C of 18.6 K and shows a large specific heat transition at 18.0 K.     

The characteristics of void distribution in spalled high purity copper cylinder under sweeping detonation

The effects of different peak compression stresses (2–5 GPa) on the spallation behaviour of high purity copper cylinder during sweeping detonation were examined by Electron Backscatter Diffraction Microscopy, Doppler Pins System and Optical Microscopy techniques. The velocity history of inner surface and the characteristics of void distributions in spalled copper cylinder were investigated. The results indicated that the spall strength of copper in these experiments was less than that revealed in previous reports concerning plate impact loading. The geometry of cylindrical copper and the obliquity of incident shock during sweeping detonation may be the main reasons. Different loading stresses seemed to be responsible for the characteristics of the resultant damage fields, and the maximum damage degree increased with increasing shock stress. Spall planes in different cross-sections of sample loaded with the same shock stress of 3.29 GPa were found, and the distance from the initiation end has little effect on the maximum damage degree (the maximum damage range from 12 to 14%), which means that the spallation behaviour was stable along the direction parallel to the detonation propagation direction under the same shock stress.     

Defect cores investigated by x-ray scattering close to forbidden reflections in silicon

A new x-ray scattering method is presented making possible the detection of defects and the investigation of the structure of their cores. The method uses diffuse x-ray scattering measured close to a forbidden diffraction peak, in which the intensity scattered from the distorted crystal lattice around the defects is minimized. As a first example of this nondestructive method we demonstrate how the local compression of the extra {111} double planes in extrinsic stacking faults in Si can be probed and quantified using a continuum approach for the simulation of the displacements. The results of the theory developed are found to be in very good agreement with atomistic simulations and experiments.     

The effect of Cu on precipitation in Al–Mg–Si alloys

TEM investigations of two alloys isothermally heat treated at 175°C and 260°C show how Cu additions to the Al–Mg–Si system affect precipitation. Both alloys had a solute content Mg?+?Si?=?1.3 at.%, 0.127 at.% Cu, but with Mg/Si 0.8 and 1.25. Cu-containing Guinier-Preston (GP) zones and three types of Q′ precursors are identified as most common phases at peak-hardness conditions, whereas β″ accounts for maximum 30% of the total number of precipitates. The precursors have needle (L and S precipitates) or plate (C precipitate) morphologies. They consist of different arrangements of Al, Mg and Cu atoms on a grid defined by triangularly arranged Si planes parallel with and having the same period as {100} Al planes. The Si grid is composed of nearly hexagonal sub-cells of a?=?b?=?4.05?Å, c?=?4.05?Å. The Cu arrangement on the grid is often disordered in the needle precursors. The plate precursor is ordered, with a monoclinic unit cell of a?=?10.32?Å, b?=?8.1?Å, c?=?4.05?Å, γ?=?101°.     

晶格振动和热电子对疏松金属材料冲击压缩特性的贡献

 根据固体晶格的谐振子模型、热电子的自由电子气模型以及Grüneisen物态方程，仅通过简洁的代数运算分别导出晶格振动、热电子对疏松金属材料的冲击温度、冲击压强、乃至压缩体积贡献的计算公式。结果表明：晶格振动对冲击压缩体积的贡献分量计算公式与吴-经方程的推导结果在形式上具有很好的一致性，同时改进了热电子对体积贡献分量的计算公式。并论证了两个体积贡献分量表达式的合理性及其物理意义。     

Lattice location and stability of ion implanted Cu in Si

We report on the lattice location of ion implanted Cu in Si using the emission channeling technique. The angular distribution of beta(-) particles emitted by the radioactive isotope 67Cu was monitored following room temperature implantation into Si single crystals and annealing up to 600 degrees C. The majority of Cu was found close to substitutional sites, however, with a significant displacement, most likely 0.50(8) A along the <111> directions towards the bond center position. The activation energy for the dissociation of near-substitutional Cu is estimated to be 1.8-2.2 eV.     

PEEM study of work function changes in Cu, Au and Pd metal surfaces with surface acoustic wave propagation

The effects of surface acoustic wave (SAW) on the work function of Cu, Au and Pd metal surfaces with different surface structures were studied by photoelectron emission microscopy (PEEM). SAW propagation produced bright PEEM images for Cu, Au and Pd metal surfaces consisting of high-index planes and step sites, whereas it yielded dark images for the metals exposing low-index planes, indicating that the SAW enhanced photoemission from rough metal surfaces containing coordinatively-unsaturated metal atoms and lowered that from densely packed smooth metal surfaces. Changes in the PEEM images with SAW-on and SAW-off were reversible and were associated with decreases and increases in the work function of the metal surfaces, respectively. The SAW caused periodic and vertical lattice displacement, and it was demonstrated that large lattice displacement was responsible for work function changes from coincidence between the patterns of photoemission and lattice displacement. A mechanism for work function changes is proposed on the basis of effects on the spatial structures and electronic properties of metal surfaces.     

Is the low-l microwave background cosmic?

The large-angle (low-l) correlations of the cosmic microwave background exhibit several statistically significant anomalies compared to the standard inflationary cosmology. We show that the quadrupole plane and the three octopole planes are far more aligned than previously thought (99.9% C.L.). Three of these planes are orthogonal to the ecliptic at 99.1% C.L., and the normals to these planes are aligned at 99.6% C.L. with the direction of the cosmological dipole and with the equinoxes. The remaining octopole plane is orthogonal to the supergalactic plane at 99.6% C.L.     

Role of interfaces in shock-induced plasticity in Cu/Nb nanolaminates

We investigate deformation of pure Cu, pure Nb and 30?nm Cu/30?nm Nb nanolaminates induced by high strain rate shock loading. Abundant dislocation activities are observed in shocked pure Cu and Nb. In addition, a few deformation twins are found in the shocked pure Cu. In contrast, in shocked Cu/Nb nanolaminates, abundant deformation twins are found in the Cu layers, but only dislocations in the Nb layers. High resolution transmission electron microscopy reveals that the deformation twins in the Cu layers preferentially nucleate from the Cu(112)//Nb(112) interface habit planes rather than the predominant Cu(111)//Nb(110) interface planes. Our comparative study on the shock-induced plastic deformation of the pure metals (Cu and Nb) and the Cu/Nb nanolaminates underscores the critical role of heterogeneous phase interfaces in the dynamic deformation of multilayer materials.     

Ab initio investigation of the mechanical properties of copper

Employing the ab initio total energy method based on the density functional theory with the generalized gradient approximation, we have systematically investigated the theoretical mechanical properties of copper (Cu). The theoretical tensile strengths are calculated to be 25.3 GPa, 5.9 GPa, and 37.6 GPa for the fcc Cu single crystal in the [001], [110], and [111] directions, respectively. Among the three directions, the [110] direction is the weakest one due to the occurrence of structure transition at the lower strain and the weakest interaction of atoms between the (110) planes, while the [111] direction is the strongest direction because of the strongest interaction of atoms between the (111) planes. In terms of the elastic constants of Cu single crystal, we also estimate some mechanical quantities of polycrystalline Cu, including bulk modulus B, shear modulus G, Young’s modulus E p , and Poisson’s ratio ν.