Inhomogeneous elastic deformation of nanofilms and nanowires of NiAl and FeAl alloys

The molecular dynamics study of the uniaxial tension of nanofilms and nanowires of NiAl and FeAl intermetallide alloys has been performed. It has been shown that such samples are elastically deformed until failure at a strain of ? _xx ≈ 0.35. There is an ? _xx interval where the homogeneous deformation is thermodynamically unstable, leading to the formation of domains with different strains. The strain-stress dependence in the thermodynamically unstable region is almost linear, but has different slopes for a nanofilm and a nanowire because of the difference in the dynamics of domain walls.     

Negative stiffness of the FeAl intermetallic nanofilm

Uniaxial tension of the nanofilm of the FeAl intermetallic alloy has been simulated by the molecular dynamics method. It has been found that the nanofilm is elastically deformed by 37%. There is a region in the stress-strain curve, where the strain increases with a decrease in the tensile stress, which indicates the negative stiffness of the nanofilm in this region. The uniform strain with a decrease in the tensile stress is unstable thermodynamically, which leads to the appearance domains with different elastic strains in the nanofilm. The deformation in the unstable region develops due to the domain-wall motion; as a result, the domains with a higher strain grow at the expense of the domains with a lower strain. A similar deformation mechanism was recently described by Savin with coworkers for the DNA molecule.     

First-principles investigation on ideal strength of B2 NiAl and NiTi alloys

For B2 NiAl and NiTi intermetallic compounds, the ideal stress–strain image is lack from the perspective of elastic constants. We use first-principles calculation to investigate the ideal strength and elastic behavior under the tensile and shear loads. The relation between the ideal strength and elastic constants is found. The uniaxial tension of NiAl and NiTi along <001> crystal direction leads to the change from tetragonal path to orthogonal path, which is driven by the vanishing of the shear constant C(66). The shear failure under {110}{111} shear deformation occurring in process of tension may result in a small ideal tensile strength(~ 2 GPa) for NiTi. The unlikeness in the ideal strength of Ni Al and Ni Ti alloys is discussed based on the charge density difference.     

Effect of annealing on the structural, optical and electrical properties of ZnO thin films by spray pyrolysis

Zinc oxide thin films have been deposited on glass substrates at a substrate temperature of 673 K by spray pyrolysis. The samples are annealed in ambient atmosphere at various temperatures. The effect of annealing on structural, electrical, and optical properties of ZnO films has been investigated. X-ray diffraction patterns show that crystallinity of the ZnO films has been improved after annealing. The morphology of ZnO thin films is studied by atomic force microscopy. The tensile strain (compressive stress) is found to decrease with increase in annealing temperature which indicates the relaxation of tensile strain in ZnO thin films. A decrease in energy band gap is observed with increase of annealing temperature. The mechanism of blue-green luminescence of ZnO thin film has been analyzed. The resistivity is found to decrease with annealing temperature.     

金纳米薄膜导电和导热性质的实验研究

由于尺寸效应和晶界效应的影响,纳米薄膜在导电和导热方面呈现出与体材料不同的性质.本文实验研究了不同厚度(20～54 nm)金薄膜在不同温度(100～340 K)的导电、导热性质.测量结果显示,薄膜的电导率和热导率比体材料小,洛伦兹数比体材料大,Wiedemann-Franz定律不再成立.随着厚度增加,薄膜的电导率,热导率和电阻温度系数都增加.薄膜热导率随温度变化趋势与体材料相反,随着温度升高而升高.电导率随温度变化趋势与体材料相同,随着温度升高而降低;但薄膜没有体材料对温度变化敏感,导致电阻温度系数下降.     

Vibrational dynamics and surface structure of Bi(111) from helium atom scattering measurements

The Bi(111) surface was studied by elastic scattering of helium atoms at temperatures between 118 and 423 K. The observed diffraction patterns with clear peaks up to third order were used to model the surface corrugation using the eikonal approximation as well as the GR method. Best fit results were obtained with a rather large corrugation height compared to other surfaces with metallic character. The corrugation shows a slight enhancement of the surface electron density in between the positions of the surface atoms. The vibrational dynamics of Bi(111) were investigated by measurements of the Debye-Waller attenuation of the elastic diffraction peaks and a surface Debye temperature of (84 ± 8) K was determined. A decrease of the surface Debye temperature at higher temperatures that was recently observed on Bi nanofilms could not be confirmed in the case of our single-crystal measurements.     

Molecular dynamics investigation of the structural stability of body-centered cubic zirconium nanofilms

The influence of the film thickness and temperature on the phase stability of body-centered cubic (BCC) zirconium in infinite films with different crystallographic orientations has been investigated using the molecular dynamics method with a many-body interatomic interaction potential obtained within the embedded atom model. The calculations have been performed for BCC zirconium films with thicknesses ranging from 2 to 13 nm and with low Miller indices (001), (110), and (111). It has been shown that the BCC(001) zirconium nanofilms with thicknesses up to 6.1 nm, which are formed in the temperature range from 500 to 1300 K, undergo a reorientational phase transition through an intermediate metastable face-centered cubic (FCC) phase with the subsequent transformation into the hexagonal close-packed (HCP) structure (BCC(001)-FCC-BCC??(110)-HCP). When the temperature of initialization of the films is 500 K and below, the BCC-FCC transformation is observed and the FCC phase remains stable. The (110) films are characterized by a strong dependence of the temperature of the BCC-HCP phase transition on the film thickness up to values of 5.8 nm. In the (111) films, the amorphization of the initial BCC phase with the subsequent formation of the BCC phase with a twin structure is observed.     

Low-temperature anisotropy of the thermal conductivity of single-crystal nanofilms and nanowires

The effect of phonon focusing on the phonon transport in single-crystal nanofilms and nanowires is studied in the boundary scattering regime. The dependences of the thermal conductivity and the free path of phonons on the geometric parameters of nanostructures with various elastic energy anisotropies are analyzed for diffuse phonon scattering by boundaries. It is shown that the anisotropies of thermal conductivity for nanostructures made of cubic crystals with positive (LiF, GaAs, Ge, Si, diamond, YAG) and negative (CaF₂, NaCl, YIG) anisotropies of the second-order elastic moduli are qualitatively different for both nanofilms and nanowires. The single-crystal film plane orientations and the heat flow directions that ensure the maximum or minimum thermal conductivity in a film plane are determined for the crystals of both types. The thermal conductivity of nanowires with a square cross section mainly depends on a heat flow direction, and the thermal conductivity of sufficiently wide nanofilms is substantially determined by a film plane orientation.     

STRESS ANALYSIS IN CUBIC BORON NITRIDE FILMS BY X-RAY DIFFRACTION USING sin2 ψ METHOD

The boron nitride (BN) films containing cubic boron nitride (c-BN) and hexagonal boron nitride (h-BN) were prepared by radio frequency a ssisted thermal filament chemical vapor deposition. The stress and strain in BN films were investigated by X-ray diffraction analysis using the sin² ψ method. The results showed that both c-BN and h-BN in the same film have similar values of elastic strain, however, the compressive stress in c-BN is much greater than that in h-BN for the same film. Both stress and strain gradually decre ased with the increase of substrate temperature (T_s). The effective stress in the films calculated by the effective stress model increased with the increase of T_s. Furthermore, the dependence of effective stress in the films on T_s was also investigated.     

Au纳米薄膜的熔化机理及其结构演变的分子动力学模拟

利用分子动力学模拟详细研究了不同厚度的Au纳米薄膜的熔化机理和结构演变. 模拟结果表明所有Au纳米薄膜的熔化行为分为两个阶段,即表面预熔和均相熔化. 只有最外层原子出现了预熔化行为, 其他内层原子在均相熔化之前始终保持稳定的固态,这与零维的Au纳米团簇和一维的Au纳米线的预熔化行为是不同的. 同时Au纳米薄膜的熔化温度随着薄膜厚度的增加而升高. 在预熔化过程中,在原子水平上发现了所有的Au纳米薄膜的f100g晶面向f111g晶面转变的表面重建过程. 对于最薄的L2纳米薄膜,当温度低于500 K 时表面应力不能诱导这样的表面重建. 然而一维的Au纳米线在更低温度下就能够观察到了由表面应力诱导的表面重建过程. 这主要是因为Au纳米线具有更高的比表面积所导致的. 另外研究结果还表明当模拟温度达到某一特定值时,由双原子层组成的Au纳米薄膜能够分裂成一维的纳米线.     

The temperature-dependent elastic properties of B2-MgRE intermetallic compounds from first principles

The temperature-dependent elastic modulus of MgRE (RE=Y, Dy, Pr, Sc, Tb) intermetallics with B2-type structure are presented from first-principles quasistatic approach, in which the static volume-dependent elastic constants are obtained by the first-principles total-energy method within density functional theory and the thermal expansion is obtained from the quasiharmonic approach based on density-functional perturbation theory. The comparison between the predicted results and the available experimental data for a benchmark material NiAl provides good agreements. At T=0 K, our calculated values of lattice parameter and elastic moduli for MgRE intermetallics show excellent agreement with previous theoretical results and experimental data. With temperature increasing, we find that the elastic constants satisfy the stability conditions for B2 structures and follow a normal behavior with temperature, i.e., decrease and approach linearity at higher temperature and zero slope around zero temperature. In addition, the sound velocities as a function of temperature for the NiAl and MgRE intermetallics are calculated and the relations to phonon spectrums have also been discussed.     

B2-NiAl纳米薄膜厚度对其弹性性能影响的模拟研究

本文应用分子动力学(MD)技术和改进分析型嵌入原子模型(MAEAM)研究B2-NiAl纳米薄膜有关弹性性能的尺寸效应和表面效应. 首先计算块体B2-NiAl合金的弹性性能和该类薄膜的厚度尺寸对其表面能的影响, 发现块体B2-NiAl薄膜的弹性性能与已有的实验和理论计算结果接近, 而薄膜表面能仅与表面原子组分有关, 基本不受其厚度尺寸的影响. 在此基础上, 重点研究了纳米薄膜的弹性性能随其厚度尺寸变化关系, 发现所有纳米薄膜弹性性能都随其尺寸增加而呈指数变化, 并受表面原子组分调控. 并进一步分析尺寸影响纳米薄膜弹性性能的内在机理, 发现纳米薄膜的晶面间距偏离和表面是影响其弹性性能随尺寸变化的主要因素, 并与以前实验和理论研究结果相符合.     

Nonmonotonic dependence of the work function of ytterbium nanofilms deposited on the Si(111)7 × 7 surface at room temperature on the film thickness

The dependences of the work function of ytterbium nanofilms on their thickness are studied. The films are evaporated at room temperature on the Si(111)7 × 7 surface of silicon samples doped to different levels and having different types of conduction (n and p). It is shown that these dependences exhibit a pronounced nonmonotonic behavior, which does not depend on the type of silicon used. It is established that the amplitude of the nonmonotonic variations in the work function is governed by the surface microroughness of the deposited layers, so that larger amplitudes correspond to smoother films. The variations in the work function of the films due to the deposition of electrically negative Si atoms on their surface are investigated. It is revealed that the sign of the variation depends on the film thickness. This result strange at first glance is associated with the fact that the electron density distribution at the metal-film-vacuum interface depends nonmonotonically on the amount of deposited ytterbium. This nonmonotonic behavior is a manifestation of electron density standing waves (Friedel oscillations) generated in the films by the ytterbium-silicon interface.     

Oxidation of low-index FeAl surfaces

The oxidation of the (100), (110) and (111) surfaces of the intermetallic compound FeAl has been investigated using LEED and XPS. On all three surfaces, oxidation at room temperature leads to the formation of an amorphous oxide film on top of an Al-depleted interlayer. The film growth can be divided into two regions of differing kinetics, i.e. the initial formation of a closed oxide film and a subsequent thickening. In the first region, the oxygen-uptake rate varies significantly with surface orientation, while in the thickening regime the uptake is the same for all surfaces. The maximum thickness as well as the composition of the oxide films were found to depend on the initial oxidation rate. At higher oxidation temperatures, ordered oxide films of around 5–8 Å in thickness are formed, very similar to those observed on NiAl. Photoemission spectra from these ordered phases showed evidence for Al atoms in two different chemical environments, i.e. the well-known oxide species in the interior of the film and an additional species present at the oxide/alloy interface.     

THE INFLUENCE OF COMPRESSIVE STRESS ON THE FORMATION OF CUBIC BORON NITRIDE THIN FILM

The elastic strain energy and Gibbs free energy of cubic BN (cBN) thin film in biaxial stress field are calculated. The results show that the stress in cBN thin films has an impact on the formation of cubic phase. It is concluded that the high compressive stress in the cBN thin films is not the cause of cBN formation. This conclusion is different from that predicted by compressive stress model; however, it could well account for the experimental results. At a given substrate temperature, there is a compressive stress threshold, below which cBN phase is thermodynamically stable and above which hexagonal BN(hBN) phase is thermodynamically stable. At room temperature the compressive stress threshold is calculated to be 9.5 GPa.     

Finite amplitude folding of single layers: elastica,bifurcation and structural softening

The amplification of viscous single-layer folds, from infinitesimal amplitudes up to finite amplitudes and large strains, is investigated analytically. Analytical solutions for finite amplitude folding of viscous layers valid for large viscosity contrasts and for post-buckling of elastic columns are shown to be identical. The failure of the classical, exponential amplification solution for folding is quantified using a nonlinear amplification equation similar to the Landau equation. The evolution of fold amplitude–strain for single layers with different initial amplitudes and viscosity contrasts essentially depends on a single parameter rather than three parameters as commonly assumed (strain, initial amplitude and viscosity contrast). This single parameter is constructed by scaling the strain with the crossover strain, which is the specific value of strain at which the linear solutions fail. Scaling the strain with the crossover strain yields a collapse of all amplitude evolution paths for different initial amplitudes and viscosity contrasts onto a single amplification path. Analytical solutions for the evolution of the layer-parallel deviatoric stress within the layer during folding are presented showing a decrease of the layer-parallel deviatoric stress with increasing fold amplitude. All stress–amplitude evolution paths for different initial amplitudes and viscosity contrasts can be collapsed onto a single stress–amplitude evolution path, if the amplitude is scaled by the crossover amplitude. The decrease in stress is proportional to a decrease in effective viscosity of the layer during folding. This decrease in effective viscosity represents structural softening, because the true, Newtonian viscosity of the layer remains constant.     

Mechanical properties of thin confined polymer films close to the glass transition in the linear regime of deformation: Theory and simulations

Over the past twenty years experiments performed on thin polymer films deposited on substrates have shown that the glass transition temperature T(g) can either decrease or increase depending on the strength of the interactions. Over the same period, experiments have also demonstrated that the dynamics in liquids close to the glass transition temperature is strongly heterogeneous, on the scale of a few nanometers. A model for the dynamics of non-polar polymers, based on percolation of slow subunits, has been proposed and developed over the past ten years. It proposes a unified mechanism regarding these two features. By extending this model, we have developed a 3D model, solved by numerical simulations, in order to describe and calculate the mechanical properties of polymers close to the glass transition in the linear regime of deformation, with a spatial resolution corresponding to the subunit size. We focus on the case of polymers confined between two substrates with non-negligible interactions between the polymer and the substrates, a situation which may be compared to filled elastomers. We calculate the evolution of the elastic modulus as a function of temperature, for different film thicknesses and polymer-substrate interactions. In particular, this allows to calculate the corresponding increase of glass transition temperature, up to 20 K in the considered situations. Moreover, between the bulk T(g) and T(g) + 50 K the modulus of the confined layers is found to decrease very slowly in some cases, with moduli more than ten times larger than that of the pure matrix at temperatures up to T(g) + 50 K. This is consistent with what is observed in reinforced elastomers. This slow decrease of the modulus is accompanied by huge fluctuations of the stress at the scale of a few tens of nanometers that may even be negative as compared to the solicitation, in a way that may be analogous to mechanical heterogeneities observed recently in molecular dynamics simulations. As a consequence, confinement may result not only in an increase of the glass transition temperature, but in a huge broadening of the glass transition.     

拉伸条件下双壁碳纳米管弹性性能的原子模拟

利用分子动力学方法，对双壁碳纳米管在拉伸条件下的弹性性能进行模拟，研究了直径在1 nm以上的4根双壁碳纳米管，模拟了它们的应力-应变关系以及泊松比.计算结果表明，在弹性范围内，双壁碳纳米管的应力与应变呈非线性关系，切线弹性模量大致从720 GPa减小至570 GPa，出现软化现象；随着拉伸应变的增大，泊松比从0.3变化到0.17，但结构尺寸对泊松比的影响不大. 关键词： 双壁碳纳米管 分子动力学 弹性模量 泊松比     

Temperature dependence of biaxial strain and its influence on phonon and band gap of GaN thin film

Hexagonal GaN epilayer grown on sapphire substrate by metal organic chemical vapour deposition (MOCVD) is studied using Raman scattering and photoluminescence in a temperature range from 100\,K to 873\,K. The model of strain (stress) induced by the different lattice parameters and thermal coefficients of epilayer and substrate as a function of temperature is set up. The frequency and the linewidth of $E_2^{\rm high}$ mode in a GaN layer are modelled by a theory with considering the thermal expansion of the lattice, a symmetric decay of the optical phonons, and the strain (stress) in the layer. The temperature-dependent energy shift of free exciton A is determined by using Varshni empirical relation, and the effect of strain (stress) is also investigated. We find that the strain in the film leads to a decreasing shift of the phonon frequency and an about 10meV-increasing shift of the energy in a temperature range from 100\,K to 823\,K.     

Coherency stresses in multilayers

The determination of the elastic state of coherently matched layers is important in a wide range of domains, including epitaxial films on a substrate with different crystal structures, deformation of a lamella welded on a substrate and lamellar crystals. It is shown that the elastic state of coherently matched multilayers depends on two coupled field quantities: the stress (or equivalently the elastic strain) and the curvature. A general method is derived to determine these fields and the contribution of curvature on stress relaxation is emphasized. Detailed applications are given for the case of stress-free dilatation and pure shear.