## Nickel-based superalloys

Nickel-based superalloys use a γ/γ'-microstructure (γ is fcc-Ni, and γ' is L12-Ni3Al) to maintain high strength up to very high operating temperatures in gas turbines—up to nearly 80% of melting temperature. Casting techniques produce a “single crystal” structure by directional solidification; however, it is crucial to avoid convective instabilities which are sensitive to differences in density between the molten and solid phases. We use DFT molecular dynamics simulations of different compositions, concentrations, and temperatures to produce a predictive model for the density of molten Ni alloys.

#### Publications

1. Ab initio simulations of molten Ni alloys”
C. Woodward, M. Asta, D. R. Trinkle, J. Lill, and S. Angioletti-Uberti. J. Appl. Phys. 107, 113522 (2010): publication, PDF, doi

This work is in collaboration with Mark Asta at UC Berkeley and Christopher Woodward at AFRL, and the AFOSR/MURI program. Computational resources are provided through the Department of Defense ASC/HPCMP program.