HREM study of the YBCO/MgO interface on an atomic scale

The film-substrate interface of c oriented YBCO thin films grown by sputtering or laser ablation on (001) MgO substrate has been investigated with high-resolution electron microscopy. The first atomic plane of the YBCO lattice is a CuO chain layer. Two interface configurations occur: (1) the YBCO lattice and the MgO lattice continue up to the interface (this configuration is occasionally associated with some periodic strain in the MgO lattice; (2) the YBCO lattice and the MgO lattice are separated by an (almost) amorphous layer with a thickness of the order of two atomic layers. This amorphous layer is found to lead to the absence of strain. In some cases the surface roughness coincided with misoriented grains but most of the steps in the MgO substrate were accommodated by steps in the YBCO of one or more complete unit cells in height and some lattice bending in the YBCO film.     

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.     

A molecular dynamics study of the structural change differences between Au225 and Au369 clusters on MgO surfaces at low temperature

The differences in structural change between Au 225 and Au 369 clusters with their(111) facets supported on MgO(100) surfaces at 5 K are studied by using molecular-dynamics simulations with the atomic interchange potentials of the Au/MgO interface.The parameters are obtained from the ab initio energies using the Chen-Mo¨bius inversion method.Analyses of the pair distribution functions show that the two Au clusters use different deformation processes to adjust the distances between the interface atoms,owing to the misfit between the atom distances among the clusters and the substrates.The local structural changes are identified by atomic density profiles.     

Effects of Fe-Oxide and Mg Layer Insertion on Tunneling Magnetoresistance Properties of CoFeB/MgO/CoFeB Magnetic Tunnel Junctions

To study the influence of CoFeB/MgO interface on tunneling magnetoresistance(TMR),different structures of magnetic tunnel junctions(MTJs) are successfully prepared by the magnetron sputtering technique and characterized by atomic force microscopy,a physical property measurement system,x-ray photoelectron spectroscopy,and transmission electron microscopy.The experimental results show that TMR of the CoFeB/Mg/MgO/CoFeB structure is evidently improved in comparison with the CoFeB/MgO/CoFeB structure because the inserted Mg layer prevents Fe-oxide formation at the CoFeB/MgO interface,which occurs in CoFeB/MgO/CoFeB MTJs.The inherent properties of the CoFeB/MgO/CoFeB,CoFeB/Fe-oxide/MgO/CoFeB and CoFeB/Mg/MgO/CoFeB MTJs are simulated by using the theories of density functions and non-equilibrium Green functions.The simulated results demonstrate that TMR of CoFeB/Fe-oxide/MgO/CoFeB MTJs is severely decreased and is only half the value of the CoFeB/Mg/MgO/CoFeB MTJs.Based on the experimental results and theoretical analysis,it is believed that in CoFeB/MgO/CoFeB MTJs,the interface oxidation of the CoFeB layer is the main reason to cause a remarkable reduction of TMR,and the inserted Mg layer may play an important role in protecting Fe atoms from oxidation,and then increasing TMR.     

Effects of oxygen vacancy on adhesion of incoherent metal/oxide interface by first-principles calculations

We investigate effects of oxygen vacancies on adhesion behavior of incoherent Ni/MgO(0 0 1) interface with large misfit, based on the density functional theory. We demonstrate that oxygen vacancies at any local atomic configuration of the incoherent geometry enhance the image-chargelike interaction between the ions in MgO and the ion-induced images in Ni, and stabilize adhesion of the Ni/MgO(0 0 1) interface. The adhesion energy of the defective interface is remarkably larger than that of the perfect interface. We also show that force constants of the adhesive interactions near the oxygen vacancies are comparable to the Ni-Mg bond at the perfect interface. The vacancy-induced enhancement of the image electron accumulation hardly contributes to the interfacial stiffness, while it is reduced by losing the covalent Ni-O interaction due to an ontop oxygen vacancy.     

Lattice structures and electronic properties of CIGS/CdS interface:First-principles calculations

Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective （2VCu＋ Incu） CulnGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of （2VCu＋ InCu） interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the （2VCu＋InCu） interface the interface states near the Fermi level in CulnGaSe2 and CdS band gap regions are mainly composed of interracial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CulnGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.     

A molecular dynamics study of the structural change differences between Au225 and Au369 clusters on MgO surfaces at low temperature

The differences in structural change between Au₂₂₅ and Au₃₆₉ clusters with their (111) facets supported on MgO(100) surfaces at 5 K are studied by using molecular-dynamics simulations with the atomic interchange potentials of the Au/MgO interface. The parameters are obtained from the ab initio energies using the Chen-Möbius inversion method. Analyses of the pair distribution functions show that the two Au clusters use different deformation processes to adjust the distances between the interface atoms, owing to the misfit between the atom distances among the clusters and the substrates. The local structural changes are identified by atomic density profiles.     

Surface and interface properties of epitaxial Fe3O4 films studied by Mössbauer spectroscopy

Stoichiometric Fe₃O₄ films have formed epitaxially on -Al₂O₃ and MgO single-crystal substrates by a reactive vapor deposition method. In order to apply conversion electron Mössbauer spectroscopy depth-selectively, a 5–7 Åthick probe layer containing ⁵⁷Fe was formed at various depths in inactive ⁵⁶Fe₃O₄ matrix films. At the topmost surfaces and also at the interfaces, the essential electronic features of bulk Fe₃O₄ are retained, including a rapid electron hopping between the Fe²⁺ and Fe³⁺ ions at B sites. Minor depth-dependent changes are confined to a few outermost atomic layers, and the changes depend on the orientation and the lattice mismatch with the substrate. For (111) growth on -Al₂O₃, the surface layer seems to be strongly relaxed to reduced the electric polarization, while a high density of defects seems to be concentrated at the interface with -Al₂O₃. For (001) growth on MgO, the surface retains the spinel lattice though slightly oxidized, while the interface with MgO has good crystallinity and stoichiometry. An enhanced thermal fluctuation of the Fe³⁺-spins in contact with the MgO substrate and in the topmost surface layer can be seen in their reduced magnetic hyperfine field at 300 K.     

Influence of layer thickness on the structure and the magnetic properties of Co/Pd epitaxial multilayer films

Co/Pd epitaxial multilayer films were prepared on Pd(111)_fcc underlayers hetero-epitaxially grown on MgO(111)_B1 single-crystal substrates at room temperature by ultra-high vacuum RF magnetron sputtering. In-situ reflection high energy electron diffraction shows that the in-plane lattice spacing of Co on Pd layer gradually decreases with increasing the Co layer thickness, whereas that of Pd on Co layer remains unchanged during the Pd layer formation. The CoPd alloy phase formation is observed around the Co/Pd interface. The atomic mixing is enhanced for thinner Co and Pd layers in multilayer structure. With decreasing the Co and the Pd layer thicknesses and increasing the repetition number of Co/Pd multilayer film, stronger perpendicular magnetic anisotropy is observed. The relationships between the film structure and the magnetic properties are discussed.     

The chemical composition of a metal/ceramic interface on an atomic scale: The Cu/MgO {111} interface

The chemical composition profile across a Cu/MgO {111}-type heterophase interface, produced by the internal oxidation of a Cu(Mg) single-phase alloy at 1173 K, is measured via atom-probe field-ion microscopy with a spatial resolution of 0.121 nm; this resolution is equal to the interplanar spacing of the {222} MgO planes. In particular, we demonstrate directly that the bonding across a Cu/MgO {111}-type heterophase interface, along a <111> direction common to both the Cu matrix and an MgO precipitate, has the sequence Cu|O|Mg... and not Cu|Mg|O...; this result is achieved without any deconvolution of the experimental data. Before determining this chemical sequence, it was established, via high-resolution electron microscopy, that the morphology of an MgO precipitate in a Cu matrix is an octahedron faceted on {111} planes with a cube-on-cube relationship between a precipitate and the matrix; that is, {111}_Cu//{222}_MgO and <110>_Cu // <110>_MgO.     

Dislocation transmission across the Cu/Ni interface: a hybrid atomistic–continuum study

The strengthening mechanisms in bimetallic Cu/Ni thin layers are investigated using a hybrid approach that links the parametric dislocation dynamics method with ab initio calculations. The hybrid approach is an extension of the Peierls–Nabarro (PN) model to bimaterials, where the dislocation spreading over the interface is explicitly accounted for. The model takes into account all three components of atomic displacements of the dislocation and utilizes the entire generalized stacking fault energy surface (GSFS) to capture the essential features of dislocation core structure. Both coherent and incoherent interfaces are considered and the lattice resistance of dislocation motion is estimated through the ab initio-determined GSFS. The effects of the mismatch in the elastic properties, GSFS and lattice parameters on the spreading of the dislocation onto the interface and the transmission across the interface are studied in detail. The hybrid model shows that the dislocation dissociates into partials in both Cu and Ni, and the dislocation core is squeezed near the interface facilitating the spreading process, and leaving an interfacial ledge. The competition of dislocation spreading and transmission depends on the characteristics of the GSFS of the interface. The strength of the bimaterial can be greatly enhanced by the spreading of the glide dislocation, and also increased by the pre-existence of misfit dislocations. In contrast to other available PN models, dislocation core spreading in the two dissimilar materials and on their common interface must be simultaneously considered because of the significant effects on the transmission stress.     

Sample preserving deep interface characterization technique

We propose a nondestructive technique based on atomic core-level shifts to characterize the interface quality of thin film nanomaterials. Our method uses the inherent sensitivity of the atomic core-level binding energies to their local surroundings in order to probe the layer-resolved binary alloy composition profiles at deeply embedded interfaces. From an analysis based upon high energy x-ray photoemission spectroscopy and density functional theory of a Ni/Cu fcc (100) model system, we demonstrate that this technique is a sensitive tool to characterize the sharpness of a buried interface. We performed controlled interface tuning by gradually approaching the diffusion temperature of the multilayer, which lead to intermixing. We show that core-level spectroscopy directly reflects the changes in the electronic structure of the buried interfaces, which ultimately determines the functionality of the nanosized material.     

界面结构对Cu/Ni多层膜纳米压痕特性影响的分子动力学模拟

金属多层膜调制周期下降到纳米级时,其力学性质会发生显著改变. Cu-Ni晶格失配度约为2.7%,可以形成共格界面和半共格界面,实验中实现沿[111]方向生长的调制周期为几纳米且具有异孪晶界面结构的Cu/Ni多层膜,其力学性质发生显著改变.本文采用分子动力学方法对共格界面、共格孪晶界面、半共格界面、半共格孪晶界面等四种不同界面结构的Cu/Ni多层膜进行纳米压痕模拟,研究压痕过程中不同界面结构类型的形变演化规律以及位错与界面的相互作用,获取Cu/Ni多层膜不同界面结构对其力学性能的影响特征.计算结果表明,不同界面结构的样品在不同压痕深度时表现出的强化或软化作用机理不同,软化机制主要是由于形成了平行于界面的分位错以及孪晶界面的迁移,强化机制主要是由于界面对位错的限定作用以及失配位错网状结构与孪晶界面迁移时所形成的弓形位错之间的相互作用.     

Stranski-Krastanov growth of CuCl on MgO(001)

Initial growth of CuCl, a zinc-blende-structure I–VII ionic compound, on MgO(001) with NaCl-type structure has been studied using reflection high-energy electron diffraction (RHEED) and atomic force microscopy (AFM). An intermediate layer of adsorbed CuCl, which has a surface structure strongly influenced by the host lattice, was formed before islanding. This layer is easily distinguished from (111) top surfaces of the CuCl islands with trigonal symmetry which have been grown subsequently. This implies that CuCl grows in the Stranski-Krastanov growth mode, which also explains why the nucleation of the islands is insensitive to the step edges of MgO(001).     

Spin-dependent quantum interference from epitaxial MgO thin films on Fe(001)

Spin-dependent electron reflection from MgO thin films grown on Fe(001) was measured using spin-polarized low energy electron microscopy. The electron reflectivity exhibits quantum interference from which two MgO energy bands with Delta1 symmetry were determined in experiment. We found that a bulklike MgO energy gap is fully established for MgO film thicker than 3 atomic monolayers and that the electron reflectivity from the MgO/Fe interface exhibits a spin-dependent amplitude and a spin-independent phase change.     

Low energy ion assisted atomic assembly of metallic superlattices

Metallic superlattices with planar, unalloyed (unmixed) interfacial structures are difficult to fabricate by all conventional vapor deposition methods. Molecular dynamics simulations have been used to explore the ways in which inert gas ions can be used to control the atomic assembly of a model Cu/Co metallic super lattice system. High energy, high atomic weight ions are shown to smooth rough interfaces but introduce undesirable intermixing at interfaces. Light ions with very low energies fail to flatten the rough surfaces that are naturally created during deposition at ambient temperature where surface atom mobility is kinetically constrained. The optimum energies for achieving the lowest combination of interfacial roughness and interlayer mixing have been found for each inert gas ion species and the key mechanisms of surface structure reorganization activated by ion impacts have been identified over the range of ion masses and energies studied. Optimum ion energies that maximize the interface structural perfection have been identified.     

MgO(111)上NbN和AlN薄膜的生长研究

在制备NbN/AlN/NbN隧道结的工艺过程中,为了获得具有优质单晶结构的NbN薄膜,我们在MgO(111)基片上探索了直流溅射法制备NbN薄膜的生长工艺条件,XRD研究分析表明,我们获得了单晶结构良好的NbN薄膜;为了支持作为上电极的NbN薄膜的生长,也需要良好的AlN薄膜用作势垒层,我们采用射频磁控溅射设备和纯净的Al靶对AlN薄膜进行了制备研究.实验结果表明,所获得的AlN薄膜具有六方c-轴取向,并讨论了衬底和薄膜界面处可能的结构情况.     

基于多尺度模拟研究Ni/Cu薄膜压痕塑性的原子机制

基于准连续介质多尺度模拟方法研究了Ni/Cu双层薄膜初始压痕塑性的原子机制,结果主要包括:(1)当Ni晶体层厚度小于10nm时,随着Ni晶体层厚度的减少,薄膜弹性极限所对应的临界接触力逐渐降低,即Ni/Cu薄膜随Ni晶体层厚度减小而变软;(2)压头下方晶格Shockley分位错的开动、界面位错的分解、以及界面位错与晶格位错的相互作用是Ni/Cu薄膜初始塑性的微观原子机制,(3)根据模拟结果观察和位错弹性理论计算,承载初始塑性的界面位错数目变少是Ni/Cu薄膜软化的主要原子机制.本文研究结果能够为异质界面力学行为研究提供有益参考.     

Internal electron diffraction from atomically ordered subsurface nanostructures in metals

We demonstrate that a part of interface at a subsurface nanocavity in Cu(110) can efficiently induce electron scattering back to the surface even if it is inclined with respect to the surface, if the condition for electron diffraction is fulfilled. This backscattering induces oscillations of electron local density of states at the surface versus electron energy. In agreement with our model calculations, the diffraction is assigned to a specific atomic structure at the interface, and is found to be significantly enhanced by focussing of electron waves for propagation along the [110] direction.     

The structure of a propagating MgAl2O4/MgO interface: linked atomic- and μm-scale mechanisms of interface motion

To understand how a new phase forms between two reactant layers, MgAl₂O₄ (spinel) has been grown between MgO (periclase) and Al₂O₃ (corundum) single crystals under defined temperature and load. Electron backscatter diffraction data show a topotaxial relationship between the MgO reactant and the MgAl₂O₄ reaction product. These MgAl₂O₄ grains are misoriented from perfect alignment with the MgO substrate by ~2–4°, with misorientation axes concentrated in the interface plane. Further study using atomic resolution scanning transmission electron microscopy shows that in 2D the MgAl₂O₄/MgO interface has a periodic configuration consisting of curved segments (convex towards MgO) joined by regularly spaced misfit dislocations occurring every ~4.5 nm (~23 atomic planes). This configuration is observed along the two equivalent [1 0 0] directions parallel to the MgAl₂O₄/MgO interface, indicating that the 3D geometry of the interface is a grid of convex protrusions of MgAl₂O₄ into MgO. At each minimum between the protrusions is a misfit dislocation. This geometry results from the coupling between long-range diffusion, which supplies Al³⁺ to and removes Mg²⁺ from the reaction interface, and interface reaction, in which climb of the misfit dislocations is the rate-limiting process. The extra oxygen atoms required for dislocation climb were likely derived from the reactant MgO, leaving behind oxygen vacancies that eventually form pores at the interface. The pores are dragged along by the propagating reaction interface, providing additional resistance to interface motion. The pinning effect of the pores leads to doming of the interface on the scale of individual grains.