Optimizing self-consistent field theory block copolymer models with X-ray metrology.

@article{Hannon2018OptimizingSF,
  title={Optimizing self-consistent field theory block copolymer models with X-ray metrology.},
  author={Adam F. Hannon and Daniel F. Sunday and Alec S. Bowen and Gurdaman S. Khaira and Jiaxing Ren and Paul F. Nealey and Juan J. de Pablo and R. Joseph Kline},
  journal={Molecular systems design \& engineering},
  year={2018},
  volume={3 2},
  pages={
          376-389
        }
}
A block copolymer self-consistent field theory (SCFT) model is used for direct analysis of experimental X-ray scattering data obtained from thin films of polystyrene-b-poly(methyl methacrylate) (PS-b-PMMA) made from directed self-assembly. In a departure from traditional approaches, which reconstruct the real space structure using simple geometric shapes, we build on recent work that has relied on physics-based models to determine shape profiles and extract thermodynamic processing information… 
View on PubMed
europepmc.org
10 Citations
Background Citations
1
Methods Citations
1

10 Citations

Bayesian model calibration for block copolymer self-assembly: Likelihood-free inference and expected information gain computation via measure transport
TLDR
This work considers the Bayesian calibration of models describing the phenomenon of block copolymer (BCP) self-assembly using image data produced by microscopy or X-ray scattering techniques and introduces several domain-specific energy- and Fourier-based summary statistics and quantifies their informativeness using EIG.
Characterisation of the PS-PMMA Interfaces in Microphase Separated Block Copolymer Thin Films by Analytical (S)TEM
TLDR
Using advanced analytical transmission electron microscopy ((S)TEM), this work provides real space information on polymer domain morphology and interfaces between polystyrene (PS) and polymethylmethacrylate (PMMA) in cylinder- and lamellae-forming BCPs at highest resolution.
Defect Annihilation Pathways in Directed Assembly of Lamellar Block Copolymer Thin Films.
TLDR
This work examines the pathways for annihilation of defects in symmetric diblock copolymers in the context of directed assembly using patterned substrates and shows that multiple consecutive free energy barriers lead to effective kinetic barriers that are an order of magnitude larger than those originally reported in the literature for tightly bound dislocation pairs.
Machine Learning Predictions of Block Copolymer Self‐Assembly
TLDR
Here, machine learning tools are applied to analyze the solvent annealing process and predict the effect of process parameters on morphology and defectivity, yielding accurate prediction of the final morphology in agreement with experimental data.
Dynamic coarse-graining of polymer systems using mobility functions
TLDR
A dynamic coarse-graining scheme for mapping heterogeneous polymer fluids onto extremely CG models in a dynamically consistent manner by introducing internal friction parameters that slow down the CG monomer dynamics on local scales, without affecting the static equilibrium structure of the system.
Dissipative particle dynamics simulations of H-shaped diblock copolymer self-assembly in solvent
Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study
TLDR
Using dissipative particle dynamics (DPD) simulations, it is demonstrated how simple, three-component linear polymer systems consisting of free solvophilic and solvophobic homopolymers, and di-block copolymers, can self-assemble in solution to form well-defined multicore assemblies.
A globally convergent modified Newton method for the direct minimization of the Ohta-Kawasaki energy with application to the directed self-assembly of diblock copolymers
TLDR
A fast and robust scheme for the direct minimization of the Ohta-Kawasaki energy that characterizes the microphase separation of diblock copolymer melts is proposed and is shown to be mass-conservative, energy-descending, asymptotically quadratically convergent, and three orders of magnitude more efficient than the commonly-used gradient flow approach.
Self-assembly morphology of block copolymers in sub-10 nm topographical guiding patterns
Fabrication of sub-10 nm topographical guiding patterns, block copolymer directed self-assembly, thorough morphology analysis and free energy modelling.
Resonant soft X‐ray scattering in polymer science

References

SHOWING 1-10 OF 89 REFERENCES
Small-angle X-ray scattering from block copolymers as an ideal model system for a pseudo two-phase solid texture
The microdomain structure of polystyrene-polyisoprene A-B type block copolymers was analysed by small-angle X-ray scattering (SAXS) as an ideal model system for a pseudo two-phase solid structure.…
Three-dimensional x-ray metrology for block copolymer lithography line-space patterns
Abstract. We report on the development of a new measurement method, resonant critical-dimension small-angle x-ray scattering (res-CDSAXS), for the characterization of the buried structure of block…
Derivation of Multiple Covarying Material and Process Parameters Using Physics-Based Modeling of X-ray Data
There is considerable interest in developing multimodal characterization frameworks capable of probing critical properties of complex materials by relying on distinct, complementary methods or tools.…
Analysis of Order Formation in Block Copolymer Thin Films Using Resonant Soft X-Ray Scattering
The lateral order of poly(styrene-block-isoprene) copolymer(PS-b-PI) thin films is characterized by the emerging technique ofresonant soft X-ray scattering (RSOXS) at the carbon K edge and comparedto…
Determination of the internal morphology of nanostructures patterned by directed self assembly.
TLDR
A new measurement technique, resonant critical-dimension small-angle X-ray scattering (res-CDSAXS), is developed, to evaluate the 3D buried features inside the film and enable a better understanding of the fundamental physics behind the formation of buried features in DSA BCP films.
Enhancing the Potential of Block Copolymer Lithography with Polymer Self-Consistent Field Theory Simulations
Self-consistent field theory methodology is used to explore the graphoepitaxy of spherical-morphology block copolymers templated by an array of posts, as well as to predict the formation of aperiodic…
Characterizing Patterned Block Copolymer Thin Films with Soft X-rays.
TLDR
Using a rotational transmission X-ray scattering measurement coupled with soft X-rays to improve contrast between polymer components, the impact of the ratio of the guiding stripe width (W) to the BCP pitch (L0) was investigated.
Defining the nanostructured morphology of triblock copolymers using resonant soft X-ray scattering.
TLDR
Differences in the nanoscopic morphologies in the bulk and thin film samples were observed arising from the competition between segmental interactions between the blocks and the substrate and the surface energies of each block.
Interpolation in the Directed Assembly of Block Copolymers on Nanopatterned Substrates: Simulation and Experiments
A combined theoretical and experimental approach is used to study the directed assembly of a lamellae-forming block copolymer on chemically patterned substrates. The period of the pattern is lower…
Molecular pathways for defect annihilation in directed self-assembly
TLDR
This work identifies the key pathways and the corresponding free energy barriers for eliminating defects, and demonstrates that an extraordinarily large thermodynamic driving force is not necessarily sufficient for their removal.
...
...