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Materials Simulation and Experiment Collaboration Meeting

Strengthened by recent appointments, research in theory and simulation of materials (TSM) now encompasses 20+ academics and their groups across the departments of Physics, Chemistry, Engineering, Mathematics and WMG. Capability spans all length scales, from fundamental studies of detailed electron structure and dynamics, through atomistic/molecular modelling, to meso and continuum scale treatment of manufactured materials. Warwick has concentrations of activity in applying electronic structure and molecular dynamics calculations to model complex processes in materials (Physics, Engineering, Chemistry), as well as development/application of coarse graining (Maths, Physics, Chemistry) and machine learning techniques (Maths, Chemistry, Engineering) in the context of materials.

This workshop will bring together experimentalists and modellers to raise awareness of the capabilities available at Warwick. Experimentalists will be given the opportunity to give an “elevator pitch” version of the challenges they think theory and simulation might be able to address together, to foster discussion of what could be achieved within Warwick.

The tentative date for this workshop will be a Wednesday afternoon near the start of term 2, and we'd ask you to state your availability below. Location and exact time are TBC.

The event will take place Wednesday afternoon near the start of term. On which of these days would you be available?

In the following, we’d like to gauge which broad areas you’d be interested in collaborating. Please do give details for the relevant sections below.
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For further information please contact the organisers (Nick Hine, James Kermode, David Quigley, Peter Brommer). Thank you.

Materials Properties

The following contains a list of properties mentioned in a previous TSM meeting (not necessarily complete) and could serve as a starting point for discussions.

Microscopic or mechanical properties

  • Defect distributions
  • Fracture toughness
  • Fracture surface morphology
  • Plasticity - creep rate
  • Segregation & Separation
  • Structures, relative energies
  • Elastic constants, tensors
  • Interface geometries
  • Surface reconstruction
  • Rheological properties
  • Phase distributions

Electronic properties

  • TEM simulations
  • Work functions
  • Compton profiles
  • Spin polarisations
  • Phonons, plasmons
  • Transport of electrons
  • Magnetisation curves
  • Magnetic phase/properties
  • Thermal conductivity
  • Electrical conductivity

Theoretical spectroscopy

  • Optical Spectroscopy
  • Linear Dichroism / Circular Dichroism
  • NMR Spectra
  • IR / Raman
  • Solvent effects on spectra

Chemical properties

  • Reaction Rates / Mechanisms
  • Diffusion barriers, diffusivities
  • Localised corrosion
  • Element transport
  • Mass transport coefficient (ion currents)