Alan J. H. McGaughey
Professor, Mechanical Engineering
Courtesy Appointment, Materials Science & Engineering
5000 Forbes Avenue
Scaife Hall 414
Pittsburgh, PA 15213
As the dimensions of energy conversion and electro-mechanical devices approach the nanoscale, continuum theories cannot predict their behavior. Atomic-level simulations provide an opportunity to make such observations and to identify important physical mechanisms. Professor McGaughey's group uses molecular dynamics simulations, lattice dynamics calculations, and density functional theory calculations to understand material behavior at the atomic level. While based in mechanical engineering, the work draws tools and inspiration from materials science, physics, and chemistry.
Previous efforts include: how the thermal conductivities of superlattices are affected by their atomic structure, fluid flow and heat transfer in carbon nanotubes, and the development of methods for predicting phonon properties.
Current projects include: using quantum mechanics-based calculations to predict thermal properties, identifying the mechanisms involved in nanoscale copper oxidation, studying heat transfer in carbon nanotube networks, and probing the mechanisms of phase change in Ge-Sb-Te compounds.
B.Eng. 1998, McMaster University
M.A.Sc. 2000, University of Toronto
Ph.D. 2004, University of Michigan
- J. A. Thomas, J. E. Turney, R. M. Iutzi, C. H. Amon, and A. J. H. McGaughey, "Predicting phonon dispersion relations and lifetimes from the spectral energy density." Physical Review B 81 (2010) 081411(R).
- E. S. Landry and A. J. H. McGaughey, "Effect of film thickness on the thermal resistance of confined semiconductor thin films." Journal of Applied Physics 107 (2010) 013521
- J. A. Thomas, R. M. Iutzi, and A. J. H. McGaughey, "Thermal conductivity and phonon transport in empty and water-filled carbon nanotubes." Physical Review B 81 (2010) 045413.
- M. Lee and A. J. H. McGaughey, "Energetics of oxygen embedment into unreconstructed and reconstructed Cu(100) surfaces: Density functional theory calculations." Surface Science 603 (2009) 3404-3409.
- J. E. Turney, A. J. H. McGaughey, and C. H. Amon, "Assessing the applicability of quantum corrections to classical thermal conductivity predictions." Physical Review B 79 (2009) 224305.
- J. A. Thomas and A. J. H. McGaughey, "Water flow in carbon nanotubes: Transition to subcontinuum flow." Physical Review Letters 102 (2009) 184502.
- E. S. Landry and A. J. H. McGaughey, "Effect of interfacial species mixing on phonon transport in semiconductor superlattices." Physical Review B 79 (2009) 075316.
- J. E. Turney, E. S. Landry, A. J. H. McGaughey, and C. H. Amon, "Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations." Physical Review B 79 (2009) 064301.
- J. A. Thomas and A. J. H. McGaughey, "Reassessing fast water transport through carbon nanotubes." Nanoletters 8 (2008) 2788-2793.
- E. S. Landry, M. I. Hussein, and A J. H. McGaughey, "Complex superlattice unit cell designs for reduced thermal conductivity." Physical Review B 77 (2008) 184302. Paper selected to appear in Virtual Journal of Nanoscale Science & Technology, May 19, 2008 issue.
- A. J. H. McGaughey and M. Kaviany, "Observation and description of phonon interactions in molecular dynamics simulations," Physical Review B 71, 184305-1-11 (2005).
- A. J. H. McGaughey and M. Kaviany, "Quantitative validation of the Boltzmann transport equation phonon thermal conductivity model under the single-mode relaxation time approximation," Physical Review B 69, 094303-1-12 (2004).
- A. J. H. McGaughey and M. Kaviany, "Thermal conductivity decomposition and analysis using molecular dynamics simulations. Part II. Complex silica crystals," International Journal of Heat and Mass Transfer 47, 1799-1816 (2004).