Using the modified EAM code, we made a series of simulations to investigate the segragation of Au atoms in a Pt-Au alloy with 2% Au. In this study we changed the rotation angle, temperature and distance between the rotated and unrotated lattice.
Here are examples of an input file and initial lattice. This lattice has a 5 degree rotation and half a lattice constant separation accross the grain boundary.
A 3D plot of the positions of the gold atoms in this lattice can be seen here: It can be seen from the following figures showing the distribution of gold atoms in this lattice in the 3 axis directions that inital distribution is homogenous. The initial lattices used in other simulations has the same distribution.
The results of the various simulations are summarized below:
