Prof. Duane D. Johnson
Materials Theory and Computational Materials Science

KKR-CPA electronic-structure development and applications

• Techniques for O(N^1+e) scaling (N=atoms) and capable of addressing up to 2000 per unit cell on one workstation, and more atoms on scalable-parallel clusters.
• Green's Function can also deal with inhomogeneous (subsitutional) disorder (e.g., concentration profiles around defects)

Multicomponent Phase Stability

• DFT-based (KKR-CPA) linear-response methods for thermodynamic predictions in high-T alloys and comparison to characterization data
• DFT-based improved Cluster Expansion for more reliable thermodynamic predictions of alloy thermodynamics
• predited new structures for precipitates that explain TEM data

Alloys Energetics and Disorder Effects

• Effect of structural defects and processing temperatures on alloy magnetism

Nanoassemblies

• predicted properties of self-organized polymeric multilayers via analytic model based on non-linear iterative maps
• origin and properties of bi-metallic nanoclusters on C-supports

Algorithm Development

• developed improved Spherical Approximation for electronic-structure calculations
• developed new iterative Block method for complex, non-Hermitian matrices that are O(N) system size and matrix-vector multiplies.

• Fredrick Seitz Materials Research Lab
• ALCOA
• Sandia National Labs.
• Argonne National Lab.
• Oak Ridge National Lab.

• MECCA: Green's Fct. based KKR-CPA
• General Lattice Monte Carlo
• Linear-Muffin-Tin Methods (LMTO)
• Full-potential Linear Augmented Plane Waves (FLAPW)
• Vienna Atomic Simulation Program (VASP)
• Empirical Potentials
• Genetic Algorithms and Programs
• Kinetic Monte Carlo