A unified guide to two opposite size effects in nano elastic materials

The microstructural variation near surface of nano elastic materials is analyzed based on different potentials. The atomic/molecular mechanism underlying the variation and its effect on elastic modulus are such that the nature of long-range interactions (attractive or repulsive) in the atomic/molecular potentials essentially governs the variation near surface (looser or tighter) and results in two opposite size effects (decreasing or increasing modulus) with decreasing size.

Mechanisms underlying two kinds of surface effects on elastic constants

ABSTRACT Recently, people are confused with two opposite variations of elastic modulus with decreasing size of nano scale sample: elastic modulus either decreases or increases with decreas- ing sample size. In this paper, based on intermolecular potentials and a one dimensional model, we provide a unified understanding of the two opposite size effects. Firstly, we analyzed the mi- crostructural variation near the surface of an fcc nanofilm based on the Lennard-Jones potential. It is found that the atomic lattice near the surface becomes looser in comparison with the bulk, indicating that atoms in the bulk are located at the balance of repulsive forces, resulting in the decrease of the elastic moduli with the decreasing thickness of the film accordingly. In addition, the decrease in moduli should be attributed to both the looser surface layer and smaller coor- dination number of surface atoms. Furthermore, it is found that both looser and tighter lattice near the surface can appear for a general pair potential and the governing mechanism should be attributed to the surplus of the nearest force to all other long range interactions in the pair po- tential. Surprisingly, the surplus can be simply expressed by a sum of the long range interactions and the sum being positive or negative determines the looser or tighter lattice near surface re- spectively. To justify this concept, we examined ZnO in terms of Buckingham potential with long range Coulomb interactions. It is found that compared to its bulk lattice, the ZnO lattice near the surface becomes tighter, indicating the atoms in the bulk located at the balance of attractive forces, owing to the long range Coulomb interaction. Correspondingly, the elastic modulus of one- dimensional ZnO chain increases with decreasing size. Finally, a kind of many-body potential for Cu was examined. In this case, the surface layer becomes tighter than the bulk and the modulus increases with deceasing size, owing to the long range repulsive pair interaction, as well as the cohesive many-body interaction caused by the electron redistribution.

Elastic deformation of soft membrane with finite thickness induced by a sessile liquid droplet

In this paper, the role of vertical component of Surface tension of a droplet on the elastic deformation of a finite-thickness flexible membrane was theoretically analyzed using Hankel transformation. The vertical displacement at the Surface was derived and can be reduced to Lester's or Rusanov's solutions when the thickness is infinite. Moreover, some Simulations of the effect of a liquid droplet on a membrane with a finite thickness were made. The numerical results showed that there exists a saturated membrane thickness of the order of millimeter, when the thickness of a membrane is larger than such a value, the membrane can be regarded as a half-infinite body. Further numerical calculations for soft membrane whose thickness is far below the saturated thickness were made. By comparison between the maximum vertical displacement of an ultrathin soft membrane and a half-infinite body, we found that Lester's or Rusanov's solutions for a half-infinite body cannot correctly describe Such cases. In other words, the thickness of a soft membrane has great effect on the surface deformation of the ultrathin membrane induced by a liquid droplet. (C) 2009 Elsevier Inc. All rights reserved.

The effects of surface tension on the elastic properties of nano structures

In the absence of external loading, surface tension will induce a residual stress field in the bulk of nano structures. However, in the prediction of mechanical properties of nano structures, the elastic response of the bulk is usually described by classical Hooke’s law, in which the aforementioned residual stress was neglected in the existing literatures. The present paper investigates the influences of surface tension and the residual stress in the bulk induced by the surface tension on the elastic properties of nano structures. We firstly present the surface elasticity in the Lagrangian and the Eulerian descriptions and point out that even in the case of infinitesimal deformations the reference and the current configurations should be discriminated; otherwise the out-plane terms of surface displacement gradient, associated with the surface tension, may sometimes be overlooked in the Eulerian descriptions, particularly for curved and rotated surfaces. Then, the residual stress in the bulk is studied through the non-classical boundary conditions and used to construct the linear elastic constitutive relations for the bulk material. Finally, these relations are adopted to analyze the size-dependent properties of pure bending of Al nanowires. The present results show that surface tension will considerably affect the effective Young’s modulus of Al nanowires, which decrease with either the decrease of nanowires thickness or the increase of the aspect ratio.

An Improved Ce/Se Scheme For Multi-Material Elastic-Plastic Flows And Its Applications

In this paper, a new definition of SE and CE, which is based on the hexahedron mesh and simpler than Chang's original CE/SE method (the space-time Conservation Element and Solution Element method), is proposed and an improved CE/SE scheme is constructed. Furthermore, the improved CE/SE scheme is extended in order to solve the elastic-plastic flow problems. The hybrid particle level set method is used for tracing the interfaces of materials. Proper boundary conditions are presented in interface tracking. Two high-velocity impact problems are simulated numerically and the computational results are carefully compared with the experimental data, as well as the results from other literature and LS-DYNA software. The comparisons show that the computational scheme developed currently is clear in physical concept, easy to be implemented and high accurate and efficient for the problems considered. (C) 2008 Elsevier Ltd. All rights reserved.

A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes

In this paper, we propose a lattice dynamic treatment for the total potential energy of single-walled carbon nanotubes (SWCNTs) which is, apart from a parameter for the nonlinear effects, extracted from the vibrational energy of the planar graphene sheet. The energetics, elasticity and lattice dynamics are treated in terms of the same set of force constants, independently of the tube structures. Based upon this proposal, we have investigated systematically the relaxed lattice configuration for narrow SWCNTs, the strain energy, the Young's modulus and Poisson ratio, and the lattice vibrational properties with respect to the relaxed equilibrium tubule structure. Our calculated results for various physical quantities are nicely in consistency with existing experimental measurements. In particular, we verified that the relaxation effect makes the bond length longer and the frequencies of various optical vibrational modes softer. Our calculation provides evidence that the Young's modulus of an armchair tube exceeds that of the planar graphene sheet, and that the large diameter limits of the Young's modulus and Poisson ratio are in agreement with the experimental values of graphite; the calculated radial breathing modes for ultra-narrow tubes with diameters ranging between 2 and 5 angstrom coincide with the experimental results and the existing ab initio calculations with satisfaction. For narrow tubes with a diameter of 20 angstrom, the calculated frequencies of optical modes in the tubule's tangential plane, as well as those of radial breathing modes, are also in good agreement with the experimental measurements. In addition, our calculation shows that various physical quantities of relaxed SWCNTs can actually be expanded in terms of the chiral angle defined for the corresponding ideal SWCNTs.

Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles

We investigated the structural, elastic, and electronic properties of the cubic perovskite-type BaHfO3 using a first-principles method based on the plane-wave basis set. Analysis of the band structure shows that perovskite-type BaHfO3 is a wide gap indirect semiconductor. The band-gap is predicted to be 3.94 eV within the screened exchange local density approximation (sX-LDA). The calculated equilibrium lattice constant of this compound is in good agreement with the available experimental and theoretical data reported in the literatures. The independent elastic constants (C-11, C-12, and C-44), bulk modules B and its pressure derivatives B', compressibility beta, shear modulus G, Young's modulus Y, Poisson's ratio nu, and Lame constants (mu, lambda) are obtained and analyzed in comparison with the available theoretical and experimental data for both the singlecrystalline and polycrystalline BaHfO3. The bonding-charge density calculation make it clear that the covalent bonds exist between the Hf and 0 atoms and the ionic bonds exist between the Ba atoms and HfO3 ionic groups in BaHfO3. (C) 2009 Elsevier B.V. All rights reserved.

Depth dependent elastic strain in ZnO epilayer: combined Rutherford backscattering/channeling and X-ray diffraction

A ZnO layer was grown by metalorganic chemical vapor deposition (MOCVD) on a sapphire (0 0 0 1) substrate. The perpendicular and parallel elastic strain of the ZnO epilayer, e(perpendicular to) = 0.19%, e(parallel to) = -0.29%, respectively, were derived by using the combination of Rutherford backscattering (RBS)/channeling and X-ray diffraction (XRD). The ratio vertical bar e(parallel to)/ e(perpendicular to)vertical bar = 1.5 indicates that ZnO layer is much stiffer in the a-axis direction than in the c-axis direction. By using RBS/C, the depth dependent elastic strain was deduced. The strain is higher at the depth close to the interface and decreases towards the surface. The negative tetragonal distortion was explained by considering the lattice mismatch and thermal mismatch in ZnO thin film. (c) 2004 Elsevier B.V. All rights reserved.

Dependence of elastic strain field on the self-organized ordering of quantum dot superlattices

A systematic investigation of the strain distribution of self-organized, lens-shaped quantum dot in the case of growth direction on (001) substrate was presented. The three-dimensional finite element analysis for an array of dots was used for the strain calculation. The dependence of the strain energy density distribution on the thickness of the capping layer was investigated in detail when the elastic characteristics of the matrix material were anisotropic. It is shown that the elastic anisotropic greatly influences the stress, strain, and strain energy density in the quantum dot structures. The anisotropic ratio of the matrix material and the combination with different thicknesses of the capping layer, may lead to different strain energy density minimum locations on the capping layer surface, which can result in various vertical ordering phenomena for the next layer of quantum dots, i.e. partial alignment, random alignment, and complete alignment.

Chemical composition and elastic strain in AlInGaN quaternary films

High-quality AlInGaN quaternary layers were grown on c-Al2O3 using a thick GaN template. A full width at half maximum of 0.075 degrees from AlInGaN(0004) rocking curve and a minimum yield of 5.6% from Rutherford backscattering/channelling spectrometry (RBS) prove the AlInGaN layer of a comparable crystalline quality with GaN layers. The chemical compositions (both of Al and In contents) of AlInGaN layers are directly obtained from RBS and elastic recoil detection analysis. The lattice parameters both in perpendicular and parallel directions are deduced from X-ray diffraction. The AlInGaN layer is found to process a compressive strain in parallel direction and a tensile strain in perpendicular direction. (c) 2006 Elsevier B.V. All rights reserved.

Elastic deformation of wafer surfaces in bonding

A model has been proposed for describing elastic deformation of wafer surfaces in bonding. The change of the surface shape is studied on the basis of the distribution of the periodic strain field. With the condition of diminishing periodic strain away from the interface, Airy stress function has been found that satisfies the elastic mechanical equilibrium. The result reveals that the wavy interface elastically deforms a spatial wavelength from the interface. (C) 2000 American Institute of Physics. [S0021-8979(00)04219-5].

OXYGEN ANALYSES IN HIGH-TC SUPERCONDUCTING FILMS BY MEV PROTON ELASTIC BACKSCATTERING

A technique for analysis of total oxygen contents in high-T(c) superconducting films is demonstrated. It uses elastic backscattering (EBS) of 1.5-2.5 MeV protons. By comparing the H EBS spectra from substrate materials, the absolute oxygen content in the films can be easily calculated. It is estimated that the analysis can be accurate to better than 5% for YBCO films with thicknesses from several hundred angstroms to several microns. Comparisons with RBS are given and advantages of this technique are shown.