Correlations of non-affine displacements in metallic glasses through the yield transition

We study correlations of non-affine displacement during simple shear deformation of Cu-Zr bulk metallic glasses in molecular dynamics calculations. In the elastic regime, our calculations show exponential correlation with a decay length that we interpret as the size of a shear transformation zone in the elastic regime. This correlation length becomes system-size dependent beyond the yield transition as our calculation develops a shear band, indicative of a diverging length scale. We interpret these observations in the context of a recent proposition of yield as a first-order phase transition.Comment: 23 pages, 8 figure

Screened empirical bond-order potentials for Si-C

Typical empirical bond-order potentials are short ranged and give ductile instead of brittle behavior for materials such as crystalline silicon or diamond. Screening functions can be used to increase the range of these potentials. We outline a general procedure to combine screening functions with bond-order potentials that does not require to refit any of the potential's properties. We use this approach to modify Tersoff's [Phys. Rev. B 39, 5566 (1989)], Erhart & Albe's [Phys. Rev. B 71, 35211 (2005)] and Kumagai et al.'s [Comp. Mater. Sci. 39, 457 (2007)] Si, C and Si-C potentials. The resulting potential formulations correctly reproduce brittle materials response, and give an improved description of amorphous phases

Surface flaws control strain localization in the deformation of Cu∣\vertAu nanolaminates

We carried out matched experiments and molecular dynamics simulations of the compression of nanopillars prepared from Cu$\vert$Au nanolaminates with 25 nm layer thickness. The stress-strain behavior obtained from both techniques are in excellent agreement. Variation of the layer thickness in simulations reveals an increase of the strength with decreasing layer thickness. Pillars fail through the formation of shear bands whose nucleation we trace back to the existence of surface flaws. Our combined approach demonstrates the crucial role of contact geometry in controlling the deformation mode and suggests that modulus-matched nanolaminates should be able to suppress strain localization while maintaining controllable strength.Comment: 11 pages, 4 figures, supplementary material (5 pages, 4 figures

Chemical aging of large-scale randomly rough frictional contacts

It has been shown that contact aging due to chemical reactions in single asperity contacts can have a significant effect on friction. However, it is currently unknown how chemically-induced contact aging of friction depends on roughness that is typically encountered in macroscopic rough contacts. Here, we develop an approach that brings together a kinetic Monte Carlo model of chemical aging with a contact mechanics model of rough surfaces based on the boundary element method to determine the magnitude of chemical aging in silica/silica contacts with random roughness. Our multi-scale model predicts that chemical aging for randomly rough contacts has a logarithmic dependence on time. It also shows that friction aging switches from a linear to a non-linear dependence on the applied load as the load increase. We discover that surface roughness affects the aging behavior primarily by modifying the real contact area and the local contact pressure, whereas the effect of contact morphology is relatively small. Our results demonstrate how understanding of chemical aging can be translated from studies of single asperity contacts to macroscopic rough contacts.Comment: 19 pages, 6 figures, 1 tabl

On the validity of the method of reduction of dimensionality: area of contact, average interfacial separation and contact stiffness

It has recently been suggested that many contact mechanics problems between solids can be accurately studied by mapping the problem on an effective one dimensional (1D) elastic foundation model. Using this 1D mapping we calculate the contact area and the average interfacial separation between elastic solids with nominally flat but randomly rough surfaces. We show, by comparison to exact numerical results, that the 1D mapping method fails even qualitatively. We also calculate the normal interfacial stiffness $K$ and compare it with the result of an analytical study. We attribute the failure of the elastic foundation model to the neglect of the long-range elastic coupling between the asperity contact regions.Comment: 5 pages, 4 figures, 29 reference

Contact area of rough spheres: Large scale simulations and simple scaling laws

We use molecular simulations to study the nonadhesive and adhesive atomic-scale contact of rough spheres with radii ranging from nanometers to micrometers over more than ten orders of magnitude in applied normal load. At the lowest loads, the interfacial mechanics is governed by the contact mechanics of the first asperity that touches. The dependence of contact area on normal force becomes linear at intermediate loads and crosses over to Hertzian at the largest loads. By combining theories for the limiting cases of nominally flat rough surfaces and smooth spheres, we provide parameter-free analytical expressions for contact area over the whole range of loads. Our results establish a range of validity for common approximations that neglect curvature or roughness in modeling objects on scales from atomic force microscope tips to ball bearings.Comment: 2 figures + Supporting Materia

Capacitance, induced charges, and bound states of biased carbon nanotube systems

Although it has long been known that the classical notions of capacitance need modification at the nanoscale, in order to account for important quantum effects, very few first-principles investigations of these properties exist for any real material systems. Here we present the results of a large-scale ab initio investigation of the capacitance properties of carbon nanotube systems. The simulations are based on a recently developed real-space nonequilibrium Green's-function approach, with special attention being paid to the treatment of the bound states present in the system. In addition, use has been made of a symmetry decomposition scheme for the charge density. This is needed both to speed up the calculations and in order to study the origins of the induced charges. Specific systems investigated include two and three nested nanotube shells, the insertion of a capped nanotube into another, a connected (12,0)/(6,6) nanotube junction, and the properties of a nanotube acting as a probe over a flat aluminum surface. First-principles estimates of the capacitance matrix coefficients for all these systems are provided, along with a discussion of the quantum corrections. For the case of the nanotube junction, the numerical value of the capacitance is sufficiently high, as to be useful for future device applications.published_or_final_versio

Finite-size scaling in the interfacial stiffness of rough elastic contacts

The total elastic stiffness of two contacting bodies with a microscopically rough interface has an interfacial contribution K that is entirely attributable to surface roughness. A quantitative understanding of K is important because it can dominate the total mechanical response and because it is proportional to the interfacial contributions to electrical and thermal conductivity in continuum theory. Numerical simulations of the dependence of K on the applied squeezing pressure p are presented for nominally flat elastic solids with a range of surface roughnesses. Over a wide range of p, K rises linearly with p. Sublinear power-law scaling is observed at small p, but the simulations reveal that this is a finite-size effect. We derive accurate, analytical expressions for the exponents and prefactors of this low-pressure scaling of K by extending the contact mechanics theory of Persson to systems of finite size. In agreement with our simulations, these expressions show that the onset of the low-pressure scaling regime moves to lower pressure as the system size increases.Comment: Supplementary material is available at arXiv:1210.4255, 5 pages, 3 figure