In this assignment you will run the simulation codes using
the forms based site.
The assignment is to simulate the structure and energy of a
shear planar fults in BCC Fe. The lattice parameter for the
bcc Fe is 2.87 Angstroms and the cohesive energy should be 4.28
eV.
You will be calculating the energy of shears in the {110} type plane, which
is the slip plane in BCC metals.
Rotate the block to an oreintation where [110] is aligned
with the y axis . This is the normal to the fault plane. The
x and z coordinates will be most conveneintly aligned with the
[1-10] and [001] directions.
Locate the planar fault in the y=o plane by using the forms based entry
for creating a planar fault. Use periodic boundary conditions in
the x and z directions and fixed along the directions perpendicular
to the planar defect (y).
Calculate the energy of the planar fault with various values of the shear
vector in x and z directions. You will need to use shear values
only up to the periodicity in the given direction.
Plot the resu;ts using a 3D plotting package. ( Mathemathica would
do it). The energy should be plotted as a function of the shear
in x and the shear in y. The important quantity for
dislocation emission is the
You should produce a report in the format of a Web page.
If appropriate, we may incorporate all your pages developed in this
assignment to the Web class module on this topic.
You are encouraged to be creative in the analysis of the results
Your report should contain the following:
An introductory description of the importance of these simulations in the
understanding of ductility in metallic materials.
A report of the obtained energies.
A comp[arison with the energies obtained for other potentials that may
be available in the current literature.