Small Volume Fraction Limit of the Diblock Copolymer Problem: I. Sharp Interface Functional

We present the first of two articles on the small volume fraction limit of a nonlocal Cahn-Hilliard functional introduced to model microphase separation of diblock copolymers. Here we focus attention on the sharp-interface version of the functional and consider a limit in which the volume fraction tends to zero but the number of minority phases (called particles) remains O(1). Using the language of Gamma-convergence, we focus on two levels of this convergence, and derive first and second order effective energies, whose energy landscapes are simpler and more transparent. These limiting energies are only finite on weighted sums of delta functions, corresponding to the concentration of mass into `point particles'. At the highest level, the effective energy is entirely local and contains information about the structure of each particle but no information about their spatial distribution. At the next level we encounter a Coulomb-like interaction between the particles, which is responsible for the pattern formation. We present the results here in both three and two dimensions.Comment: 37 pages, 1 figur

Minimality via second variation for a nonlocal isoperimetric problem

We discuss the local minimality of certain configurations for a nonlocal isoperimetric problem used to model microphase separation in diblock copolymer melts. We show that critical configurations with positive second variation are local minimizers of the nonlocal area functional and, in fact, satisfy a quantitative isoperimetric inequality with respect to sets that are $L^1$-close. The link with local minimizers for the diffuse-interface Ohta-Kawasaki energy is also discussed. As a byproduct of the quantitative estimate, we get new results concerning periodic local minimizers of the area functional and a proof, via second variation, of the sharp quantitative isoperimetric inequality in the standard Euclidean case. As a further application, we address the global and local minimality of certain lamellar configurations.Comment: 35 page

Stability of monolayers and bilayers in a copolymer-homopolymer blend model

We study the stability of layered structures in a variational model for diblock copolymer-homopolymer blends. The main step consists of calculating the first and second derivative of a sharp-interface Ohta-Kawasaki energy for straight mono- and bilayers. By developing the interface perturbations in a Fourier series we fully characterise the stability of the structures in terms of the energy parameters. In the course of our computations we also give the Green's function for the Laplacian on a periodic strip and explain the heuristic method by which we found it.Comment: 40 pages, 34 Postscript figures; second version has some minor corrections; to appear in "Interfaces and Free Boundaries

Optimal design of chemoepitaxial guideposts for directed self-assembly of block copolymer systems using an inexact-Newton algorithm

Directed self-assembly (DSA) of block-copolymers (BCPs) is one of the most promising developments in the cost-effective production of nanoscale devices. The process makes use of the natural tendency for BCP mixtures to form nanoscale structures upon phase separation. The phase separation can be directed through the use of chemically patterned substrates to promote the formation of morphologies that are essential to the production of semiconductor devices. Moreover, the design of substrate pattern can formulated as an optimization problem for which we seek optimal substrate designs that effectively produce given target morphologies. In this paper, we adopt a phase field model given by a nonlocal Cahn--Hilliard partial differential equation (PDE) based on the minimization of the Ohta--Kawasaki free energy, and present an efficient PDE-constrained optimization framework for the optimal design problem. The design variables are the locations of circular- or strip-shaped guiding posts that are used to model the substrate chemical pattern. To solve the ensuing optimization problem, we propose a variant of an inexact Newton conjugate gradient algorithm tailored to this problem. We demonstrate the effectiveness of our computational strategy on numerical examples that span a range of target morphologies. Owing to our second-order optimizer and fast state solver, the numerical results demonstrate five orders of magnitude reduction in computational cost over previous work. The efficiency of our framework and the fast convergence of our optimization algorithm enable us to rapidly solve the optimal design problem in not only two, but also three spatial dimensions.Comment: 35 Pages, 17 Figure