Hello
Iam trying to find out the stacking fault energy for FeMnCrCo alloy by using the following code it gives me a value for the stacking fault energy but it is not an appropriate value.The post processing image of the Ovito also does not show a stacking fault parallel to shear plane can someone help me where iam i going wrong.The following is the code i have used.
--------------------- INITIALIZATION ---------------------
clear
units metal
dimension 3
boundary p p s
atom_style atomic
variable latparam1 equal 3.6
variable z_displace equal -1*({latparam1}/sqrt(6))
#variable xdim equal {latparam1}sqrt(6)/210
#variable ydim equal ${latparam1}sqrt(2)/210
--------------------- ATOM DEFINITION ---------------------
read_data initialstructure.dat
#lattice fcc {latparam1}
region 1 block 0 54 0 54 0 54 units box
lattice fcc {latparam1} orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1
region 2 block 0 54 0 54 54 108 units box
lattice fcc ${latparam1} orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1
#region whole block 0 54 0 54 0 108 units box
#the -.001 in the -x and -y and lower limit of region 1 are only to overcome a simple numerical issue but can be considered 0
#create_box 5 whole
#create_atoms 5 region 1
#create_atoms 5 region 2
--------------------- FORCE FIELDS ---------------------
pair_style meam/c
pair_coeff * * CoNiCrFeMn.meam.txt Co Ni Cr Fe Mn meam.CoNiCrFeMn.txt Co Ni Cr Fe Mn
--------------------- SETTINGS ---------------------
compute peratom all pe/atom
compute eatoms all reduce sum c_peratom
compute csym all centro/atom fcc
thermo 1
thermo_style custom step pe c_eatoms
dump 1 all custom 1 dump.relax.1.* id type xs ys zs c_peratom c_csym
run 0
#this command creates a model of the script before the displacement and minimization occur
variable E equal “c_eatoms”
variable Eo equal E
#variable E equal "c_eatoms" computes the initial energy of the model before any sliding is done
#E is necessary to store the initial energy in Eo
group bot region 1
group top region 2
displace_atoms top move 0.0 0.0 {z_displace} units box
#displace_atoms is the command neccessary to move atoms into the next stacking arrangement (ie: A -> B)
fix 1 all setforce 0 0 NULL
min_style cg
minimize 1e-10 1e-10 1000 1000
variable Ef equal “c_eatoms”
variable Cf equal 1.60217657e-16
variable A equal 54541e-20
variable SFE equal (({Ef}-{Eo})*{Cf})/{A}
#variable Ef equal “c_eatoms” computes the final energy of the system after sliding is done
#variable A is the area of the Stacking fault plane
#variable Cf is the conversion factor of electro volts to millijoules
#variable SFE is the stacking-fault energy of the system