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Defect annihilation in chemo-epitaxial directed self-assembly: Computer simulation and Self-Consistent Field Theory

Published online by Cambridge University Press:  19 March 2015

Marcus Müller ,
Weihua Li ,
Juan Carlos Orozco Rey  and
Ulrich Welling
Marcus Müller
Affiliation:
Institut für Theoretische Physik, Georg-August Universität, 37073 Göttingen, Germany
Weihua Li
Affiliation:
Institut für Theoretische Physik, Georg-August Universität, 37073 Göttingen, Germany Department of Macromolecular Science, Fudan University, Shanghai, China
Juan Carlos Orozco Rey
Affiliation:
Institut für Theoretische Physik, Georg-August Universität, 37073 Göttingen, Germany
Ulrich Welling
Affiliation:
Institut für Theoretische Physik, Georg-August Universität, 37073 Göttingen, Germany
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Abstract

Except at the order-disorder transition, defects in lamella-forming block copolymers have a free energy of several hundreds kBT where kBT denotes the thermal energy scale. Thus, they cannot be conceived as equilibrium fluctuations around a perfectly ordered state. Instead, defects, which are observed in experiments, are formed in the course of self-assembly. Their behavior is dictated by the kinetics of structure formation, in particular, the kinetic pathways of defect motion and annihilation.

Computational modeling can contribute to optimize materials parameters such as film thickness, interaction between copolymer blocks and substrate, geometry of confinement, in order to avoid the formation of defects in the early stages of structure formation or facilitate defect annihilation. Computations also provide fundamental insights into the universal physical mechanisms of directing the self-assembly, addressing the equilibrium structure and thermodynamics as well as the kinetics of self-assembly.

We present computer simulation of highly coarse-grained particle-based models and self-consistent field calculations that allow us to access the long time and large length scales associated with self-assembly. These calculations provide information about the free-energy landscape and mechanisms of defect annihilation in thin films. Additionally, opportunities for directing the kinetics of self-assembly by temporal changes of thermodynamic conditions are discussed.

Keywords

polymerself-assemblysimulation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1750: Symposium KK – Directed Self-Assembly for Nanopatterning , 2015 , mrsf14-1750-kk03-05
Copyright
Copyright © Materials Research Society 2015 

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