1. COMPUTATIONAL MODELING OF MATERIALS: THREE HIERARCHICAL LEVELS

3. Embedded Atom Method Energy Functions
(D.J.Oh and R.A.Johnson, 1989 ,Atomic Simulation of Materials,
Edts:V Vitek and D.J.Srolovitz,p 233)
The total internal energy of the crystal
where
and
Internal energy associated with atom i
Embedded Energy of atom i.
Contribution to electron density of ith atom and jth atom.
Two body central potential between ith atom and jth atom.

4. Embedded energy is of the form
where
are equilibrium and cut off interatomic separations

5. The constants required in the above equation are listed
for Al, Cu and Mg atoms below Al Cu Mg  5 6 
10.5
8.5  20 rc
1.9
1.7 e a b e
12.793
12.316

6. CONSTRUCTION OF COMPUTATIONAL CRYSTAL

7. BOUNDARY CONDITIONS FOR GB SLIDING

10. 3 GB Sliding and Migration at 500K (Applied Shear)

14. Mg Al y GB

15. Energy distribution at grain boundaries

16. Note:

21. Radius Distribution Function (RDF)