slides (pdf)

Bridging the Length Scales: Ab-Initio to Continuum
dC
dt
D
K
I
r
I
2
I
=
=
∝
D
∇
0
I
D
I I2
( D ∇C
)
I
exp
a
I
2
I
I
( − E / kT )
exp
C
( I
E / kT )
2
Computational Materials Science and Engineering
m
−
− 2K
b
f
I
2
2
I
+ 2K
Need to calculate: ? Diffusion prefactors (Uberuaga et al., phys. stat. sol. 02)
r
I
2
C
? Migration barriers (Windl et al., PRL 99)
? Capture radii (Beardmore et al., Proc. ICCN 02)
? Binding energies (Liu et al., APL 00)
I
2
+