Dr.  Majid Karimi


Office: 335 Weyandt Hall
Phone: 724-357-2339
Email: karimi@iup.edu


PhD, Oklahoma University, Norman, OK, 1984, Computational Physics
MS, Oklahoma University, Norman, OK, 1980, Experimental Solid State Physics
BS, Azarbijan University, Tabriz, Iran, 1974


Computational Physics
Experimental Solid State Physics

Research Interests

My current research interests are in computational solid state and surface physics. In particular, I am interested in the atomistic simulation of materials, using the following methods: molecular dynamics (MD), molecular static (MS), Metropolis Monte-Carlo (MMC), Kinetic Monte-Carlo (KMC), Grand Canonical Monte-Carlo (GCMC), and training of the Reactive Bond Order potentials. Computer simulation is an exciting field which is in great demand both in the basic and applied scientific communities. Computer simulation experiments are useful because ideas or models can be tested in a systematic way and information can be acquired in those cases in which experiments cannot be done. Computer simulations based on reliable model potentials can significantly extend our insight into the processes taking place in a solid or on a surface on an atomic scale. As experimental/first-principles techniques continue to improve, so must theoretical simulations. Emerging computer platforms offer an opportunity now for theory to narrow the gap with experiment.

Active Research Projects for Interested Students:

  1. Training of the CHO ReaxFF reactive empirical potential.
  2. Formation of H2, O2, OH, and H2O molecules on Graphene using Eley-Rideal, and Langmuir Hinshelwood phenomena.
  3. Vacancy formation and migration energies on Ag(111) and Au(111) surfaces.
  4. Adsorption of C60 molecules on Ag(111) and Au(111) surfaces.
  5. Tunneling of an atom through a continuous symmetric/asymmetric barrier.

Most Recent Publications:

Formation of H2 on graphene using Eley-Rieal and Langmuir-Hinshelwood processes, J. Petucci, S. Semone, C. LeBlond, M. Karimi, and G. Vidali," J.Chem.Phys.149, 014702 (2018)

Recent Publications

Molecular dynamics simulations of brittle fracture in fcc crystalline materials in the presence of defects

Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphite

Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the pseudo-ten-fol quasicrystalline approximant Al13Co4(100) surface

Formation of H2 on Graphine using Eley-Rideal and Langmuir-Hinshelwood processes