Nanoindentation of silicon surfaces: Molecular-dynamics simulations of atomic force microscopy

We investigate the atomic-scale details of atomic force microscopy through a quasistatic molecular dynamics simulation together with a density-functional-based tight-binding method. The changes in the AFM tip shape, the size of the tip-sample contact area, as well as the microscopic hardness and Young’s moduli of silicon {111},{110},{100} surfaces are studied. Furthermore, the effects of hydrogen termination of the surface and of subsurface vacancies on hardness and Young’s modulus are discussed.Peer reviewe

Properties of small carbon clusters inside the C60 fullerene

We present the results of an atomic-scale simulation of the confinement of small carbon clusters inside icosahedral C60 fullerene. We carefully investigate the incorporation of various clusters into C60 including chains, rings, and double ring configurations, and have analyzed both the energetics and the resulting geometries. The calculations have been performed employing the density-functional-based tight-binding methodology within the self-consistent charge representation. We find that certain carbon cluster configurations that are unstable as free molecules become stabilized inside C60. By adding single atoms into random positions inside the fullerene shell we establish an upper limit for the filling of C60 with carbon. When the number of atoms inside the fullerene exceeds ten we observe bonding to the surrounding shell and, hence, a gradual transition of the fullerene towards an sp3 rich but locally disordered carbon system.Peer reviewe

Simulations of diamond nucleation in carbon fullerene cores

Recent experiments have shown that heavy ion or electron irradiation induces the nucleation of diamond crystallites inside concentric nested carbon fullerenes, i.e., bucky onions. This suggests that the fullerene acts as a nanoscopic pressure shell. In this paper we study the formation of tetrahedrally bonded carbon inside a prototype icosahedral two-shell fullerene by means of atomic-scale computer simulations. After the simulated irradiation, we can identify regions in which almost all carbon atoms become sp3 bonded. Additionally, we observe a counteracting tendency for the carbon atoms to form shell-like substructures. To shift the balance between these two processes towards diamond nucleation strongly nonequilibrium conditions are required.Peer reviewe

Mappings of least Dirichlet energy and their Hopf differentials

The paper is concerned with mappings between planar domains having least Dirichlet energy. The existence and uniqueness (up to a conformal change of variables in the domain) of the energy-minimal mappings is established within the class $\bar{\mathscr H}_2(X, Y)$ of strong limits of homeomorphisms in the Sobolev space $W^{1,2}(X, Y)$, a result of considerable interest in the mathematical models of Nonlinear Elasticity. The inner variation leads to the Hopf differential $h_z \bar{h_{\bar{z}}} dz \otimes dz$ and its trajectories. For a pair of doubly connected domains, in which $X$ has finite conformal modulus, we establish the following principle: A mapping $h \in \bar{\mathscr H}_2(X, Y)$ is energy-minimal if and only if its Hopf-differential is analytic in $X$ and real along the boundary of $X$. In general, the energy-minimal mappings may not be injective, in which case one observes the occurrence of cracks in $X$. Nevertheless, cracks are triggered only by the points in the boundary of $Y$ where $Y$ fails to be convex. The general law of formation of cracks reads as follows: Cracks propagate along vertical trajectories of the Hopf differential from the boundary of $X$ toward the interior of $X$ where they eventually terminate before making a crosscut.Comment: 51 pages, 4 figure

Probe method and a Carleman function

A Carleman function is a special fundamental solution with a large parameter for the Laplace operator and gives a formula to calculate the value of the solution of the Cauchy problem in a domain for the Laplace equation. The probe method applied to an inverse boundary value problem for the Laplace equation in a bounded domain is based on the existence of a special sequence of harmonic functions which is called a {\it needle sequence}. The needle sequence blows up on a special curve which connects a given point inside the domain with a point on the boundary of the domain and is convergent locally outside the curve. The sequence yields a reconstruction formula of unknown discontinuity, such as cavity, inclusion in a given medium from the Dirichlet-to-Neumann map. In this paper, an explicit needle sequence in {\it three dimensions} is given in a closed form. It is an application of a Carleman function introduced by Yarmukhamedov. Furthermore, an explicit needle sequence in the probe method applied to the reduction of inverse obstacle scattering problems with an {\it arbitrary} fixed wave number to inverse boundary value problems for the Helmholtz equation is also given.Comment: 2 figures, final versio

Full-wave invisibility of active devices at all frequencies

There has recently been considerable interest in the possibility, both theoretical and practical, of invisibility (or "cloaking") from observation by electromagnetic (EM) waves. Here, we prove invisibility, with respect to solutions of the Helmholtz and Maxwell's equations, for several constructions of cloaking devices. Previous results have either been on the level of ray tracing [Le,PSS] or at zero frequency [GLU2,GLU3], but recent numerical [CPSSP] and experimental [SMJCPSS] work has provided evidence for invisibility at frequency $k\ne 0$. We give two basic constructions for cloaking a region $D$ contained in a domain $\Omega$ from measurements of Cauchy data of waves at \p \Omega; we pay particular attention to cloaking not just a passive object, but an active device within $D$, interpreted as a collection of sources and sinks or an internal current.Comment: Final revision; to appear in Commun. in Math. Physic

Incompatible sets of gradients and metastability

We give a mathematical analysis of a concept of metastability induced by incompatibility. The physical setting is a single parent phase, just about to undergo transformation to a product phase of lower energy density. Under certain conditions of incompatibility of the energy wells of this energy density, we show that the parent phase is metastable in a strong sense, namely it is a local minimizer of the free energy in an $L^1$ neighbourhood of its deformation. The reason behind this result is that, due to the incompatibility of the energy wells, a small nucleus of the product phase is necessarily accompanied by a stressed transition layer whose energetic cost exceeds the energy lowering capacity of the nucleus. We define and characterize incompatible sets of matrices, in terms of which the transition layer estimate at the heart of the proof of metastability is expressed. Finally we discuss connections with experiment and place this concept of metastability in the wider context of recent theoretical and experimental research on metastability and hysteresis.Comment: Archive for Rational Mechanics and Analysis, to appea

Doubly connected minimal surfaces and extremal harmonic mappings

The concept of a conformal deformation has two natural extensions: quasiconformal and harmonic mappings. Both classes do not preserve the conformal type of the domain, however they cannot change it in an arbitrary way. Doubly connected domains are where one first observes nontrivial conformal invariants. Herbert Groetzsch and Johannes C. C. Nitsche addressed this issue for quasiconformal and harmonic mappings, respectively. Combining these concepts we obtain sharp estimates for quasiconformal harmonic mappings between doubly connected domains. We then apply our results to the Cauchy problem for minimal surfaces, also known as the Bjorling problem. Specifically, we obtain a sharp estimate of the modulus of a doubly connected minimal surface that evolves from its inner boundary with a given initial slope.Comment: 35 pages, 2 figures. Minor edits, references adde

Quasisymmetric graphs and Zygmund functions

A quasisymmetric graph is a curve whose projection onto a line is a quasisymmetric map. We show that this class of curves is related to solutions of the reduced Beltrami equation and to a generalization of the Zygmund class $\Lambda_*$. This relation makes it possible to use the tools of harmonic analysis to construct nontrivial examples of quasisymmetric graphs and of quasiconformal maps.Comment: 21 pages, no figure

Limiting Carleman weights and anisotropic inverse problems

In this article we consider the anisotropic Calderon problem and related inverse problems. The approach is based on limiting Carleman weights, introduced in Kenig-Sjoestrand-Uhlmann (Ann. of Math. 2007) in the Euclidean case. We characterize those Riemannian manifolds which admit limiting Carleman weights, and give a complex geometrical optics construction for a class of such manifolds. This is used to prove uniqueness results for anisotropic inverse problems, via the attenuated geodesic X-ray transform. Earlier results in dimension $n \geq 3$ were restricted to real-analytic metrics.Comment: 58 page