Theory/Simulation Facility

    Equipment/facility: Facility

      Description

      Provides computational materials science support for user activities emphasizing the simulation of growth kinetics through first principles and reactive potential approaches.

      The theory/simulation effort is initially focusing on developing key simulation capabilities of general use at the 2DCC and beyond in modeling and understanding growth of 2D chalcogenides. Reactive force field development, guided by first-principles expertise, will expand the capabilities of these force fields to handle precursor chemistry and substrate interactions. Additional efforts will target mass and heat transport to the substrate surface, and development of theoretical tools and results for the interpretation of in situ characterization probes (e.g. optical spectra, scanned probe, electron microscopy). The over-arching goal here is to develop simulation tools that will enable key insights into kinetic growth processes, within broader thermodynamic constraints, and to make both tools and results available for broad use, both anticipating future experimental needs and reacting to current experimental needs

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      field theory (physics)
      simulation
      probes
      chalcogenides
      kinetics
      materials science
      optical spectrum
      electron microscopy
      chemistry
      heat
      thermodynamics
      interactions