MedeA® Thermal Conductivity

Before scientists and engineers had today’s computing power, coupled with the advances in forcefield simulation techniques, it was not possible to routinely model thermal conductivity. Our Thermal Conductivity module takes advantage of the power of the LAMMPS forcefield engine, combined with our expertise in both forcefields and simulations. With MedeA Thermal Conductivity, you can explore the effects of interfaces (Kapitza resistance), impurities, isotopic purity, and nanostructure on the thermal conductivity of your systems.

MedeA Thermal Conductivity

Key Benefits of MedeA Thermal Conductivity:

  • Handles all computational details, letting you focus on the science
  • Allows you to easily set up complex calculations with our powerful flowchart interface, and recall them later to either rerun or to edit before running again
  • Provides an automatic analysis including fitting of results
  • Validates data based on graphs, fitting errors and all intermediate results through convenient web interface
  • Works with the JobServer and TaskServer to run your calculations on the appropriate hardware, centralizing the results
  • Integrates with MedeA Forcefield for advanced forcefield handling and assignment

Computational characteristics:

  • Uses the LAMMPS forcefield engine for high performance on any computer from a scalar workstation to a massively parallel cluster
  • Provides the lattice component (interatomic and kinetic) of the thermal conductivity. For insulators, and semiconductors at moderate temperatures, this is essentially all of the thermal conductivity. For metallic systems, the electronic component also needs to be included.

Reverse non-equilibrium methods (RNEMD)

  • Requires elongated cells in the direction of conduction.
  • Higher conductivities, which arise from longer phonon mean free path lengths, require correspondingly longer cells.
  • The effect of the cell cross section must be examined
  • Transfer rate of heat must be optimized, requiring some user intervention.

Equilibrium molecular dynamics (EMD) Green-Kubo method

  • Requires moderate system sizes
  • Length of simulation depends on the thermal conductivity: higher conductivities require longer simulation times
  • More automated than RNEMD methods.

Compatible with any forcefield handled by MedeA Forcefield

Required MedeA modules: