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Diffusion coefficient of N interstitials in TiN calculated via classical molecular dynamics simulations

Supervisor:    Davide Sangiovanni
Level:            adaptable to Bachelor or Master level
Prerequisites: Solid State Physics, Statistical Thermodynamics, Good programming skills

Transition metal nitrides (TMN) are technologically important materials applied as protective coatings on tools and components and diffusion barriers in electronic devices. The properties of TMN thin films and performances of TMN coatings largely depend on their microstructure and thermal stability. These, in turn, are regulated by atomic migration within the crystal lattice.

The aim of this project is to determine the diffusion coefficient of N interstitial atoms and N interstitial pairs in TiN bulk from jump rates obtained as a function of temperature in classical molecular dynamics (CMD) simulations. The recombination of N interstitials and N vacancies could also be studied depending on the time available. The atomic interactions in TiN CMD runs are described by the modified embedded atom method (MEAM) potential [1], using the parameterization proposed in reference [2].

The student will learn to use the LAMMPS code (CMD simulator [3]) which is widely applied in materials science, and basic principles of atomic diffusion in materials.

  1. [1]  B.J. Lee, M.I. Baskes, Physical Review B 62 (2000) 8564-8567.

  2. [2]  D.G. Sangiovanni, D. Edström, L. Hultman, V. Chirita, I. Petrov, J.E. Greene,

    Physical Review B 86 (2012) 155443.

  3. [3]  http://lammps.sandia.gov/

Responsible for this page: Fei Wang

Last updated: 12/30/13