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

DOI10.1016/J.JCP.2023.112101arXiv2208.01193OpenAlexW4361249147MaRDI QIDQ6158089FDOQ6158089

Omar Ghattas, J. Tinsley Oden, Dingcheng Luo, Lianghao Cao, Peng Chen

Publication date: 31 May 2023

Published in: Journal of Computational Physics (Search for Journal in Brave)

Abstract: 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.

Full work available at URL: https://arxiv.org/abs/2208.01193

zbMATH Keywords

optimal designPDE-constrained optimizationinexact Newton methodblock copolymersdirected self-assemblynonlocal Cahn-Hilliard model

Mathematics Subject Classification ID

Numerical analysis (65-XX) Functions of one variable (26Axx) Mathematical programming (90Cxx)

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Cited In (3)

• Bayesian model calibration for diblock copolymer thin film self-assembly using power spectrum of microscopy data and machine learning surrogate
• A scalable framework for multi-objective PDE-constrained design of building insulation under uncertainty
• Residual-based error corrector operator to enhance accuracy and reliability of neural operator surrogates of nonlinear variational boundary-value problems

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