Atomistic Modeling of Advanced Intermetallic Alloys
Abstract
A fundamental study of structure, thermodynamic and kinetic properties of structural intermetallic alloys was performed by means of atomistic computer simulations. Gamma-gamma prime alloys of the Ni-Al system were chosen as model materials due to their high promise as structural alloys for high-temperature aerospace application, such as superalloys for gas-turbine engines. The methodology included the construction of new interatomic potentials for multi-component systems, large-scale molecular dynamics and Monte Carlo simulations and other advanced methods. A New Nye-tensor method for the analysis of dislocation core structure in materials has been developed. The properties studied include atomic diffusion, dislocation behavior, structure and energy of generalized stacking faults in the gamma-prime phase, and energetics of inter-phase boundaries. The project provides new fundamental understanding of diffusion mechanisms in ordered intermetallic phase, understanding of dynamics of the locking-unlocking processes in moving dislocations during plastic deformation and reliable data on interface energies in alloys.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 01, 2007
- Accession Number
- ADA469565
Entities
People
- Y. Mishin
Organizations
- George Mason University