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Dr. Patrick K. Schelling

Associate Professor



  • Ph.D. — University of Minnesota, 1999


  • Computational Materials Science
  • Thermal Transport
  • Electrochemistry
  • Electronic Structure Methods
  • Multiscale Simulation
Figure: Snapshots of an LA phonon scattering from a simple interface in a diamond-structured material.
Dr. Schelling's research interests include thermal properties of semiconductors. With the increasingly aggressive thermal environments of new technologies, thermal transport is becoming an important issue for device lifetime and functionality. To address fundamental problems in thermal transport, Dr. Schelling uses large-scale atomic simulation. This work includes:
  • Kapitza resistance of grain boundaries and other interfaces
  • Phonon scattering at interfaces
  • Decay of localized, high-amplitude optical phonons
  • Transport in low-dimensional structures, including nanotubes and nanowires
  • Transport in superlattices and multilayers
  • Effect of point defects and surface/interface roughness on thermal transport in low-dimensional structures
  • Development of mesoscale models of thermal transport
  • Studies of thermal barrier coating materials
In addition, Dr. Schelling is interested in the physics of interfaces important to problems in electrochemistry. This includes subjects such as passivation and corrosion. To study these problems, he employs electronic-structure methods developed to be computationally efficient while still retaining the essential physics. His interests in this area include:
  • Atomic and electronic structure of surfaces and grain boundaries in oxides
  • Polaron transport in high dielectric constant oxides
  • Atomic and electronic structure and dynamics at solid/liquid interfaces

Selected Publications

  1. P. K. Schelling, S. R. Phillpot, and R. W. Grimes, Optimum pyrochlore compositions for low thermal conductivity by simulation, submitted to Phil. Mag. Lett.
  2. P. K. Schelling and S. R. Phillpot, Kapitza conductance and phonon scattering at grain boundaries by simulation, submitted to J. Appl. Phys.
  3. P. K. Schelling and P. Keblinski, Thermal expansion of carbon structures, Phys. Rev. B 68 [3] 035426 (2003)
  4. P. K. Schelling and S. R. Phillpot, Multiscale simulation of phonon transport in superlattices, J. Appl,. Phys. 93 [9] 5377 (2003)
  5. P. K. Schelling and J. W. Halley, Localization of polarons: a calculation in the adiabatic approximation, Phys. Rev. B 62 3241 (2000)
  6. P. K. Schelling and J. W. Halley, Analysis of photoluminescence experiments on p-type GaAs electrodes using a drift-diffusion model, Phys. Rev. B 64 [4] 045326 (2001)
  7. P. K. Schelling, N. Yu, and J. W. Halley, Self-consistent tight-binding atomic-relaxation model of titanium dioxide, Phys. Rev. B 58 [3] 1279 (1998)