Effect of ECAP consolidation process on the interfacial characteristics of Al-Cu-Ti metallic glass reinforced aluminum matrix composite

Equal channel angular pressing (ECAP) process was used to consolidate the Al₆₅Cu₂₀Ti₁₅ metallic glass (AMG) reinforced Al matrix composite at high temperature. The matrix/reinforcement interfacial microstructure of the consolidated composite was studied using scanning electron microscopy (SEM) equipped with energy-dispersive spectrometer (EDS) and transmission electron microscopy (TEM). It is demonstrated that the mutual diffusion of elements was occurred between the matrix and glass reinforcement during the consolidation process. The imposed severe plastic strains by the ECAP process affected the mutual diffusion and elemental distribution at the interface. Also, microstructural characterizations confirmed that no reaction products have been formed between the matrix and reinforcement particles. An illustrative model was presented to explain the atomic structure of matrix/reinforcement interface region.     

Mg-Al合金熔体中固液界面结构的分子动力学研究

本文采用分子动力学研究了Mg-3%Al合金熔体中固液界面结构及界面附近原子的扩散行为.计算结果表明,该二元合金的固液界面为粗糙界面.垂直于界面方向的数密度分布,表现出复杂波动的特征,这种波动一直延伸到液体中.在界面附近的区域,扩散系数的三个不同方向的分量表现出了明显的各向异性,并且这种各向异性一直持续到液相当中.对界面二维结构的分析表明,界面附近液相原子的二维排列呈现出从长程有序逐渐过渡到短程有序的变化.     

Amorphous hydrogenated carbon films on semiconductors

The adhesion quality of amorphous hydrogenated carbon films (a-C:H) on semiconductor substrates depends to a large degree on the properties of the interface. The present work complements the photoemission results of the preceding paper with a detailed investigation of the atomic structure of the a-C:H/Si and a-C:H/GaAs interfaces. We show that the method of substrate cleaning and the deposition parameters affect the thickness of the interfacial layer and the interface roughness. The carbide compounds that form in the interfacial layer are found to be amorphous and we present evidence for the precipitation of metallic Ga at the a-C:H/GaAs interface. Finally, we have determined the extent of atomic intermixing in the interfacial region and compare our results with different mechanisms of adhesion.     

Si/Cu interface structure and adhesion

An ab initio investigation of the Si(111)/Cu(111) interfacial atomic structure and adhesion is reported. Misfit dislocations appear naturally, as do hcp interfacial silicide phases that vary with temperature. The silicides form in the interface even at relatively low temperatures. These results are consistent with available experimental data.     

First-principles study of CoO films on MnO (1 1 1): Stability and interfacial structure

Based on the generalized gradient approximation, full potential linearized augmented plane-wave (FP-LAPW) calculations have been performed to study the stability and the interfacial structure of CoO/MnO (1 1 1). The surface energy, the strain energy and the binding energy are calculated and discussed. The calculations revealed that the CoO/MnO (1 1 1) is a stable interface structure. Also examined were the electronic properties and the atomic spin magnetic moments of the interface. It was found that the interface exhibited half-metallic property and the atomic magnetic moments were obviously weakened at the interface for metal atoms compared with the corresponding magnetic moments in bulk material.     

合金元素对TiC/奥氏体界面稳定性影响的第一性原理计算

界面结合强度与材料的强度、硬度、耐磨损、耐腐蚀等性能息息相关,TiC是钢中常见的析出相,研究它与铁基体的界面结合状态,探寻合理的界面强度提升方案,对提升钢的性能具有十分重要的理论意义和应用价值.本文以TiC/奥氏体基体界面为研究对象,采用基于密度泛函理论的第一性原理计算方法从原子尺度上研究TiC/奥氏体基体界面的结合状态.首先本文对界面结合强度以及电子结构进行了计算分析,之后进行高通量计算,研究过渡族金属元素(Mn、Tc、Re、Ru、Os、Co、Rh和Ir)在TiC/奥氏体基体界面的偏析行为及其对界面结合强度的影响,最后通过差分电荷密度分析并解释过渡族金属元素的作用机理.计算研究表明,掺杂Re元素可显著提升界面的强度,为实验上设计高性能钢铁材料提供了新的思路.     

Lattice density functional theory for confined Ising fluids: comparison between different functional approximations in slit pore

ABSTRACT

In this paper, Lafuente and Cuesta's cluster density functional theory (CDFT) and lattice mean field approximation (LMFA) are formulated and compared within the framework of lattice density functional theory (LDFT). As a comparison, an LDFT based on our previous work on nonrandom correction to LMFA is also developed, where local density approximation is adopted on the correction. The numerical results of density distributions of an Ising fluid confined in a slit pore obtained from Monte Carlo simulation are used to check these functional approximations. Due to rational treatment on the coupling between site-excluding entropic effect and contact-attracting enthalpic effect by CDFT with Bethe-Peierls approximation (named as BPA-CDFT for short), the improvement of BPA-CDFT beyond LMFA is checked as expected. And it is interesting that our LDFT has a comparative accuracy with BPA-CDFT. Apparent differences between the profiles such as solvation force, excess adsorption quantity and interfacial tension from LMFA and non-LMFAs are found in our calculations. We also discuss some possible theoretical extensions of BPA-CDFT.     

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.     

Structural and electronic properties of the interface between the high-k Oxide LaAlO3 and Si(001)

The structural and electronic properties of the LaAlO(3)/Si(001) interface are determined using state-of-the-art electronic structure calculations. The atomic structure differs from previous proposals, but is reminiscent of La adsorption structures on silicon. A phase diagram of the interface stability is calculated as a function of oxygen and Al chemical potentials. We find that an electronically saturated interface is obtained only if Al atoms substitute some of the interfacial Si atoms. These findings raise serious doubts whether LaAlO3 can be used as an epitaxial gate dielectric.     

Insights into interfacial stability of Li6PS5Cl solid electrolytes with buffer layers

The large interfacial resistance seriously restricts the development of all-solid-state lithium batteries (ASSLBs). In our work, first-principles calculations are employed to investigate the interfacial properties on lithium (Li) metal anode/Li₆PS₅Cl solid electrolyte (LPSCl) interface system as well as buffer layers (Li₂S) effects. The stable interface structures, Li/LPSCl, L₂S/LPSCl and Li/L₂S, are established at atomic level. We find that PS₄ tetrahedral structure has been seriously destroyed in Li/LPSCl interface, whereas the presence of Li₂S buffer layers may smooth the interface without PS₄ tetrahedral damage occurred. In addition, the electronic structure of interface indicates that solid electrolyte interphases are not easy to form on LPSCl surfaces considering buffer layers effects, which may improve the stability of anode/solid electrode interface. Moreover, the calculated energies of exchange ions between Li metal and solid electrolyte with buffer layers suggest that the Li₂S interposition can suppress the atoms diffusion in LPSCl layers, and provide a smooth interface structure, which may promote the stability of Li/LPSCl interface. This work on the atomic scale will offer a useful perspective for designing high performance of solid electrolytes to enhance good cyclability in ASSLBs.     

The heat of solution and interaction effects for noble gas atoms in metals

A simple model is presented from which the enthalpy of solution of noble gases in arbitrary metals can be estimated quantitatively.The heat of solution is derived as the interfacial energy at the contact interface between the metal and a noble gas atomic cell in solution.The model picture offers an explanation for the strong attraction between noble gas atoms, in particular helium, and vacancies, other noble gas atoms or metallic impurities with a low surface energy.     

Effect of interfacial alloying on the surface plasmon resonance of nanocrystalline Au-Ag multilayer thin films

Nanocrystalline Au and Ag in multilayer thin film form with Au/Ag/Au structure were prepared by high pressure (∼40 Pa) d.c. sputtering techniques. The Ag concentrations in Ag_xAu_1-x films were changed from x = 0 to 1. These multilayer films with varying Ag concentration showed significant changes in microstructures obtained from TEM and XRD analyses. The optical absorption spectra of these multilayer films showed a single plasmon band confirming the formation of Au-Ag alloy. We ascribe this alloying to the interfacial reactions in nanophase limited at the Au-Ag interface. The red-shift and broadening of the plasmon bands with the increase in silver concentration could be associated to the increase in size of the nanoparticles and its distribution. The observed red shift in the plasmon band may be associated with the change in electronic structure at the Au-Ag interface due to configuration mixing of the atomic energy levels of Au and Ag. Received 17 October 2002 / Received in final form 26 February 2003 Published online 23 May 2003 RID="a" ID="a"e-mail: msakp@mahendra.iacs.res.in     

原子尺度材料三维结构、磁性及动态演变的透射电子显微学表征

原子表征与操控是实现原子制造必须突破的物理瓶颈之一.像差校正电子显微学方法因其优异的空间分辨率,为实现原子精细制造提供了有力的表征手段.因此,利用电子显微学手段,在原子尺度对原子制造的材料及器件进行三维结构和性能的协同表征,对于深入理解原子水平材料操控的物理机理具有非常重要的意义.纳米团簇及纳米颗粒是原子制造材料与器件研究的主要对象之一,具有丰富的物理化学性质和较高的可操纵性.本文探讨纳米团簇/颗粒结构三维定量表征、使役条件下纳米团簇/颗粒结构演变定量表征、纳米颗粒/晶粒结构-成分-磁性协同定量表征等诸多方法与实例,阐明了电子显微学表征手段的突破和发展为实现精细控制的原子制造材料提供了坚实基础.     

Electronic States and Schottky Barrier Height at Metal/MgO(100) Interfaces

Using an ab initio total energy approach, we study the electronic structure of metal/MgO(100) interfaces. By considering simple and transition metals, different adsorption sites and different interface separations, we analyze the influence of the character of metal and of the detailed interfacial atomic structure. We calculate the interface density of states, electron transfer, electric dipole, and the Schottky barrier height. We characterize three types of electronic states: states due to chemical bonding which appear at well defined energies, conventional metal-induced gap states associated to a smooth density of states in the MgO gap region, and metal band distortions due to polarization by the electrostatic field of the ionic substrate. We point out that, with respect to the extended Schottky limit, the interface formation yields an electric dipole mainly determined by the substrate characteristics. Indeed, the metal-dependent contributions (interfacial states and electron transfer) remain small with respect to the metal polarization induced by the substrate electrostatic field.     

Atomic structure of the Fe/Fe3C interface with the Isaichev orientation in pearlite

Abstract

The pronounced mechanical property of pearlitic steels highly correlates with the ferrite (bcc-Fe)/cementite (Fe₃C) boundaries inside. Unraveling the interface structure at an atomic level is essential for interpreting the material’s property. In the present study, using aberration-corrected scanning/transmission electron microscopy combined with density functional theory calculations, we reveal the atomic configuration as well as the electronic structure of the Fe/Fe₃C interfaces with the Isaichev orientation in pearlite. The interface with terminating layer Fe–C–Fe in cementite has the lowest energy due to the formation of interfacial Fe–C bonds. Terrace steps which are frequently observed at the interfaces would not break the lattice match between the two phases.     

Bottom and top AF/FM interfaces of NiFe/FeMn/NiFe trilayers

X-ray reflectivity analyses were performed in the Si/WTi (7 nm)/NiFe (30 nm)/FeMn (13 nm)/NiFe (10 nm)/WTi (7 nm) exchange-biased system prepared by magnetron sputtering under three different argon working pressures. Layer-by-layer analyses were realized in order to obtain the interfacial roughness parameters quantitatively. For a fixed argon pressure, the root-mean-square roughness (including the atomic grading) of the upper (FeMn/NiFe) interface are greater than that for the lower one in all studied samples. Argon working pressure also has severe influence over the NiFe/FeMn interfaces, being more pronounced at the upper interfaces.     

Scaling and universality of roughening in thermal oxidation of Si(001)

By analyzing atomic force microscopy images, we derive a continuum equation that quantitatively explains the roughening at the Si(001)-SiO2 interface during thermal oxidation at the temperature at 1200 degrees C in an Ar atmosphere containing a small fraction of O2. We also show that there is a phase transition in the universality class from a disordered to step-terrace structure at the interface at oxidation temperatures between 1150 and 1380 degrees C with the miscut angle of the substrate as the scaling parameter.     

Electronic structure and spin polarization at the NiMnSb/GaAs(110) interface

Within the density functional theory, ab initio calculations of the electronic structure and magnetic properties of the (110) interface between the NiMnSb alloy and GaAs in dependence on configuration of contact atoms are carried out. It is found that two out of six possible atomic configurations of the interface exhibit a high degree of spin polarization, which attains 100% for one of the interfacial structures studied here. It is shown that contacts with a high degree of spin polarization are the most stable with an adhesion energy of about 1.3 J/m².     

Nb掺杂对TiO2/NiTi界面电子结构影响的第一性原理计算

采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了Nb掺杂对TiO₂/NiTi界面电子结构的影响.体系生成能的计算结果表明,4种TiO₂/NiTi界面结构中,NiTi中Ti原子和TiO₂中O原子相邻的界面,即Ti/O界面的生成能最大,结构最稳定.在Ti/O界面结构优化的基础上,态密度、电荷分布以及集居数的计算结果均表明：Nb原子取代界面上的Ti原子后,界面原子之间的结合力增强,且界面附近的基体和氧化层中原子之间的相互作用也增加,有利 关键词： NiTi金属间化合物 2/NiTi界面')" href="#">TiO₂/NiTi界面 电子结构 第一性原理计算