Article

Defects and their removal in block copolymer thin film simulations

  1. August W. Bosse1,*,
  2. Scott W. Sides2,
  3. Kirill Katsov3,
  4. Carlos J. García-Cervera4,
  5. Glenn H. Fredrickson5

Article first published online: 3 AUG 2006

DOI: 10.1002/polb.20905

Issue

Journal of Polymer Science Part B: Polymer Physics

Journal of Polymer Science Part B: Polymer Physics

Special Issue: Modern Concepts and Methods in Polymer Physics

Volume 44, Issue 18, pages 2495–2511, 15 September 2006

Additional Information

How to Cite

Bosse, A. W., Sides, S. W., Katsov, K., García-Cervera, C. J. and Fredrickson, G. H. (2006), Defects and their removal in block copolymer thin film simulations. J. Polym. Sci. B Polym. Phys., 44: 2495–2511. doi: 10.1002/polb.20905

Author Information

  1. 1

    Department of Physics, University of California, Santa Barbara (UCSB), California

  2. 2

    Tech-X Corporation, Boulder, Colorado

  3. 3

    Materials Research Laboratory, UCSB, California

  4. 4

    Department of Mathematics, UCSB, California

  5. 5

    Departments of Chemical Engineering and Materials, UCSB, California

*Department of Physics, University of California, Santa Barbara (UCSB), California

Publication History

  1. Issue published online: 3 AUG 2006
  2. Article first published online: 3 AUG 2006
  3. Manuscript Accepted: 29 MAR 2006
  4. Manuscript Revised: 28 MAR 2006
  5. Manuscript Received: 15 JAN 2006

Funded by

  • NSF. Grant Numbers: DMR-0312097, DMS-0411504
  • MRSEC. Grant Number: DMR05-20415

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Keywords:

  • diblock copolymers;
  • mean-field theory;
  • microdomain defects;
  • Monte Carlo;
  • self-consistent field theory;
  • simulations;
  • thin films

Abstract

In recent years, there has been increased interest in using microphase-separated block copolymer thin films as submicrometer/suboptical masks in next generation semiconductor and magnetic media fabrication. With the goals of removing metastable defects in block copolymer thin film simulations and potentially examining equilibrium defect populations, we report on two new numerical techniques that can be used in field-theoretic computer simulations: (1) a spectral amplitude filter (SF) that encourages the simulation to relax into high symmetry states (representing zero defect states), and (2) different variants of force-biased, partial saddle point Monte Carlo algorithms that allow for barrier crossing toward lower energy defect-free states. Beyond their use for removing defects, the force-biased Monte Carlo algorithms will be seen to provide a promising tool for studying equilibrium defect populations. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 2495–2511, 2006

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