Modeling and Simulation

Modeling and Simulation

Details

The degree of order in intermetallic compounds such TiAl and Fe3Al can be evaluated utilizing a special tool named AtomVicinity algorithm, which was first developed in our group and designed to trace the sequence of occupation of the single atomic planes in different directions. Additionally, a computer simulation model was generated to explain the formation of an image in the field ion microscope and subsequently the field assisted evaporation of the upper most surface atoms from the atomic layers as originated in the atom probe. A comparison between simulated and measured data finally allows us to estimate the binding energies of atoms in the respective ordered unit cell. The systems studied so far include ternary FeAlX and TiAlX.