Point-defect properties of and sputtering events in the {001} surfaces of Ni3Al I. Surface and point-defect properties

Constant-area and fully relaxed molecular dynamics methods are employed to study the properties of the surface and point defects at and near {001} surfaces of bulk and thin-film Ni, Al and Ni₃Al respectively. The surface tension is larger than the surface energy for all {001} surfaces considered in the sequence: Al (1005?mJ?m^?2)<?Ni₃Al (mixed Ni–Al plane outermost, 1725?mJ?m^?2)<?Ni₃Al (all-Ni-atoms plane outermost, 1969?mJ?m^?2)<?Ni (1993?mJ?m^?2). For a surface of bulk Ni₃Al crystal with a Ni–Al mixed plane outermost, Al atoms stand out by 0.0679?Å compared with the surface Ni atoms and, for the all-Ni-atoms surface, Al atoms in the second layer stand out by 0.0205?Å compared with Ni atoms in the same layer. Vacancy formation energies are about half the bulk values in the first layer and reach a maximum in the second layer where the atomic energy is close to the bulk value but the change in embedding energy of neighbouring atoms before and after vacancy formation is greater than that in the bulk. Both the vacancy formation energy and the surface tension suggest that the fourth layer is in a bulk state for all the surfaces. The formation energy of adatoms, antisite defects and point-defect pairs at and near {001} surfaces of Ni₃Al are also given.     

Low-energy sputtering events at free surfaces near anti-phase and grain boundaries in Ni3Al

Atomic recoil events on free surfaces orthogonal to two different anti-phase boundaries (APBs) and two grain boundaries (GBs) in Ni₃Al are simulated using molecular dynamics methods. The threshold energy for sputtering, E _sp, and adatom creation, E _ad, are determined as a function of recoil direction. The study is relevant to FEG STEM (a scanning transmission electron microscope fitted with a field emission gun) experiments on preferential Al sputtering and/or enhancement of the Ni–Al ratio near boundaries. Surfaces intersected by {110} and {111} APBs have minimum E _sp of 6.5?eV for an Al atom on the Ni–Al mixed (M) surface, which is close to the value of 6.0?eV for a perfect M surface. High values of E _sp of an Al atom generally occur at a large angle to the surface normal and depend strongly on the detailed atomic configuration of the surface. The mean E _sp, averaged over all recoil directions, reveals that APBs have a small effect on the threshold sputtering. However, the results for E _ad imply that an electron beam could create more Al adatoms on surfaces intersected by APBs than on those without. The equilibrium, minimum energy structures for a (001) surface intersected by either Σ5[001](210) or Σ25[001](340) symmetric tilt grain boundaries are computed. E _sp for surface Al atoms near these GBs increases monotonically with increasing recoil angle to the surface normal, with a minimum value, which is only about 1?eV different from that obtained for a perfect surface. Temperature up to 300?K has no effect on this result. It is concluded that the experimental observations of preferential sputtering are due to effects beyond those for E _sp studied here. Possible reasons for this are discussed.     

Epitaxial relationships between Al,Ag and GaAs{001} surfaces

Detailed results concerning the orientation of Al and Ag layers grown by MBE onto GaAs{001} surfaces are reported. The observed crystallographic relationships have been found to depend only on the growth temperature in the case of Ag, while for Al the situation is more complex. Possible effects of other parameters such as structure and stoichiometry of the starting GaAs surface and growth rate, are discussed and compared with other results recently reported.     

Sputtering of ordered nickel-aluminium alloys: I. Introduction and preferential sputtering of Ni3Al

A combination of several surface-sensitive microanalytical techniques have been applied to the study of selective or preferential sputtering by inert gas ion bombardment of aluminium from binary ordered nickel-aluminium alloys. Two discrete intermetallic compounds, Ni₃Al (this paper) and NiAl (the companion paper) have been examined in order to provide information regarding the contribution of surface binding states to sputter mechanisms. The use of atom-probe field-ion microscopy for analysis of ion-sputtered surfaces has permitted the depth of bombardment-induced composition profiles to be estimated and comparisons to be drawn between these depth profiles and those obtained by conventional surface analysis techniques. Studies of preferential sputtering in ordered structures have provided information through atom-probe analysis of fundamental and superlattice oriented specimens about composition profiles and bombardment-induced disordering processes. Consideration of these data have led to conclusions that two distinct “equilibria” may be involved in the formation of super-induced altered layers.     

The atomic structure of alloy surfaces: Ni3Al{001}

The atomic structure of the {001} surface of Ni₃Al has been determined by LEED (low-energy electron diffraction) intensity analysis to correspond to simple truncation of the bulk structure with the Ni-Al mixed layer on top rather than the pure Ni layer. The first interlayer spacing is essentially equal to the bulk interlayer spacing between {001} planes. First-principles calculations of the cohesive energies of slabs terminating in the two types of layers also indicate that the mixed layer termination is more stable.     

Electron states and atomic positions at the {001}, {110} and {111} faces of W and Mo

The results of ab initio calculations on the {001}, {110} and {111} surfaces of W and Mo and on the (√2 × √2)R45° reconstructed W {001} surface are presented. A distribution of surface states in reasonable agreement with experiment is found. A simple parametrisation of the short range repulsive force between transition metal atoms is used to predict, for all these surfaces, relaxations which are comparable with those observed. This same parametrisation indicates that the W and Mo {001} surfaces are stable to proposed reconstructive displacements.     

Irregularities at the {001} surface of MgO: Topography and other aspects

Non-planar sites (e.g. kinks, corners and ledges) are believed to be important in such processes as corrosion, catalysis and crystal growth, but it is difficult to obtain information about their surface relaxation or properties by experimental means. We have therefore studied them using theoretical methods, and present calculations on the topography of non-planar surface sites in the fcc materials MgO, CaO, NiO and NaCl. The models used in the calculations involved both cavities of vacancies within the planar surface and blocks of adatoms above it, and the validity of using such models is discussed. In addition, a more detailed study is undertaken for the doping of non-planar sites in MgO, and comparison is made with the bulk and at the planar {001} surface. Finally, a brief discussion of some thermal excitation energies, both in the planar surface and at selected irregularities in the non-planar surface, is given.     

Ab-initio calculations of structural,phonon and thermal properties of $$\hbox {Al}_x \hbox {Ga}_{1-x} \hbox {As}$$ alloy

We provide the energy spectrum of an electron in a degenerately doped semiconductor of parabolic band. Knowing the energy spectrum, the density-of-states (DOS) functions are obtained, considering the Gaussian distribution of the potential energy of the impurity states, showing a band tail in them e.g., energy spectrum and density-of-states. Therefore, Fermi integrals (FIs) of DOS functions, having band tail, are developed by the exact theoretical calculations of the same. It is noticed that with heavy dopings in semiconductors, the total FI demonstrates complex functions, containing both real and imaginary terms of different FI functions. Their moduli possess an oscillatory function of \(\eta \) (reduced \(\hbox {Fermi energy} = E_{\mathrm{f}}/k_{\mathrm{B}}T\), \(k_{\mathrm{B}}\) is the Boltzmann constant and T is the absolute temperature) and \(\eta _{e}\) (impurity screening potential), having a series solutions of confluent hypergeometric functions, \(\Phi (a, b; z)\), superimposed with natural cosine functions of angle \(\theta \). The variation of \(\theta \) with respect to \(\eta \) indicated a resonance at \(\eta =1.5\). The oscillatory behaviour of FIs show the existence of ‘band-gaps’, both in the real as well as in the forbidden bands as new band gaps in the semiconductor.     

Mag netic properties of $$\hbox{Ni}_{13- n}\hbox{Al}_ n$$ clusters with n = 0–13

We report the magnetic properties of small Ni_13-nAl_n\hbox{Ni}_{13-n}\hbox{Al}_n clusters with n = 0–13 calculated in the framework of density functional theory. The cluster magnetic moment decreases with the sequential substitution of Ni by Al atoms, which can be attributed to a greater degree of hybridization that forces the pairing of the electrons in the molecular orbitals of Ni and Al. For Ni₇Al₆, the complete quenching of the cluster magnetic moment appears to be due to the antiferromagnetic alignment of atomic spins as revealed by the spin density plots.     

Sputtering of compound semiconductor surfaces. I. Ion-solid interactions and sputtering yields

Several phenomena occur on the surface of a solid when being bombarded by energetic ions. A short general review is given of the major ion-solid interactions on compound semiconductor surfaces. An in-depth discussion is presented of the total sputtering yields of component semiconductors. For this discussion, GaAs is assumed to be the prototype compound semiconductor because most experimental measurements exist for GaAs. To exclude any chemical effects in the sputter yields, only the total sputtering yield data for argon ion bombardment of GaAs are compared with the predictions of the major sputtering theories, with particular attention to the Sigmund theory for linear cascade sputtering. Different proposals of each of the parameters in this theory are presented and compared with the GaAs data. These parameters are the surface binding energy, the nuclear stopping power, and the factor α, which represents the fraction of energy available for sputtering. Use of the different parameters results in a large variation in the predictions. Topics also considered are the angle dependence of the sputtering yields, sputter threshold energy, and channeling effects in the sputter yields of compound semiconductors. Spike sputtering effects are evident in the sputtering yields of GaAs by krypton and xenon ions.     

Structural and optical characteristics of Ce,Nd, Gd,and Dy-doped $$\hbox {Al}_{2}\hbox {O}_{3}$$ thin films

In a quantum harmonic oscillator (QHO), the energy of the oscillator increases with increased frequency. In this paper, assuming a boundary condition that the product of momentum and position, or the product of energy density and position remains constant in the QHO, it is established that a particle subjected to increasing frequencies becomes gradually subtler to transform into a very high dormant potential energy. This very high dormant potential energy is referred to as ‘like-potential’ energy in this paper. In the process a new wave function is generated. This new function, which corresponds to new sets of particles, has scope to raise the quantum oscillator energy (QOE) up to infinity. It is proposed to show that this high energy does not get cancelled but remains dormant. Further, it is proposed that the displacement about the equilibrium goes to zero when the vibration of the oscillator stops and then the QOE becomes infinity – this needs further research. The more the QOE, the greater will be the degree of dormancy. A simple mathematical model has been derived here to discuss the possibilities that are involved in the QHO under the above-mentioned boundary conditions.     

Temperature and velocity dependence of the mechanical properties of intermetallic compound Ni3Al. II

This paper examines the retardation of superdislocations in LI₂ superstructure, due to the capture by superpartial dislocations (SPD) of atomic defects on the slip plane, and also resulting from diffusion of atomic defects in PD. When the jogs formed by the settling of defects on dislocations remain nondissociated, the sliding of superdislocations is accompanied by the generation of displaced rows of atoms the maximum linear energy of which in the L1₂ superstructure amounts to v/b (v is the ordering energy, b the interatomic distance). The maximum magnitude of retardation of superdislocations, dependent upon generation of displaced rows, is twice as high on cubic planes as on octahedral planes. The estimations presented indicate that the diffusion settling of atomic defects on the SPD of sliding superdislocations can be a cause of the anomalous temperature dependence of flow stresses under high temperatures. Some effects associated with the possible dissociability of jogs on SPD are examined.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii Fizika, No. 10, pp. 63–67, October, 1971.The authors express their thanks to É. V. Kozlov for helpful discussion.     

Electrical properties and Pockels effect in BaTiO_{3}/SrTiO_{3} superlattices

The electrical and linear electro-optical properties of BaTiO $_{3}$ (BT)/SrTiO $_{3}$ (ST) superlattices epitaxially grown on ST substrate are theoretically investigated using a microscopic quantum mechanical model based on the orbital approximation in correlation with the dipole–dipole interaction. Both the first-, second-, and third-order electronic polarizabilities were considered in this calculation in order to obtain accurate results for both the spontaneous local electric field, spontaneous polarization, relative dielectric constant, and linear electro-optic coefficients (Pockels constants) of BT/ST superlattices. The calculations show that the spontaneous local electric field, spontaneous polarization and linear electro-optic coefficients of BT/ST superlattices increase with their content in BT while the relative dielectric constant increases with their content in ST. Moreover, we have shown that significant enhancement of the linear electro-optic coefficients can be achieved in BT/ST superlattices. This enhancement, which concerns the ST as well as the BT layers, arises from the combined effects of strain, induced in the BT layers by the epitaxial growth, and internal polarizing electric field originating in the BT layers and acting on the electronic clouds of the polarizable constituent ions of the system.     

Structural, morphological and optical properties of \hbox {In}_{2}\hbox {S}_{3} thin films obtained by SILAR method

$\hbox {In}_{2}\hbox {S}_{3}$ thin films have been elaborated onto glass substrate by SILAR method at room temperature using different immersion time in the solution of cation and anion and fixing the rinsing time. The film composition, morphology and structure were investigated using energy dispersive X-ray analysis (EDAX), scanning electron microscopy (SEM) and X-ray diffraction techniques. Optical properties, such transmission and band gap have been also analyzed. The effects of annealing on the morphological structure thin films are also described. The x-rays diffraction spectra indicated that the formed compounds are $\upbeta $ - $\hbox {In}_{2}\hbox {S}_{3}$ polycrystalline thin films with $\hbox {In}_{6}\hbox {S}_{7 }$ as second phase in sample S1 and sample S2 and no another phase in sample 3. SEM revealed homogeneous and relatively uniform films and EDAX shows sample 3 with S/In=1.44. For sample 1 and sample 2, we noted an increase of band gap when rinsing time increases.     

Doping-induced change in the interlayer transport mechanism of Bi_{2}Sr_{2}CaCu_{2}O_{8+delta} near the superconducting transition temperature

We perform a detailed study of temperature, bias, and doping dependence of interlayer transport in the layered high temperature superconductor Bi_{2}Sr_{2}CaCu_{2}O_{8+delta}. We observe that the shape of interlayer characteristics in underdoped crystals exhibits a remarkable crossover at the superconducting transition temperature: from thermal activation-type above T_{c} to almost T-independent quantum tunneling-type below T_{c}. Our data provide insight into the nature of interlayer transport and indicate that its mechanism changes with doping: from the conventional single quasiparticle tunneling in overdoped to a progressively increasing Cooper pair contribution in underdoped crystals.     

Characterization of the current-induced resistive spots in superconducting \hbox {YBa}_{2} \hbox {Cu}_{3} \hbox {O}_{7} strips

For over a decade, ultrathin superconducting films have been developed for the detection of single photons at optical or near infrared frequencies, with competitive performances in terms of quantum efficiency, speed, and low dark count rate. In order to avoid the requirement of helium refrigeration, we consider here the use of high temperature materials, known to achieve very fast responsiveness to laser irradiation. We excite thin filaments of the cuprate \(\hbox {YBa}_{2} \hbox {Cu}_{3} \hbox {O}_{7}\) by rectangular pulses of supercritical current so as to produce either a phase-slip centre (PSC) or a normal hot spot (HS), according to the temperature and the current amplitude selected. That procedure provides information about the maximum bias current to be used in a particle detector, about the return current back to the quiescent state after excitation, and about the rate of growth and decay of a HS. We also measure the time of PSC nucleation. A unique feature of that approach is to provide the rate of heat transfer between the film and its substrate at whatever temperature, in the superconducting state, in the practical conditions of operation.