Integrated Computational Materials Engineering (ICME)

FeC.meam

This is one of the potential files. This defines parameters relevant to interactions between Iron and Carbon atoms. Copy and paste the text in to a file named FeC.meam

# Fe-C alloy MEAM potential parameters from Phys. Rev. B 89, 094102
# Developed using April 2011 version of LAMMPS (lammps.sandia.gov)
# Should work on recent release of LAMMPS
# Contact information: lsiliyanage@gmail.com (Dr. Laalitha S. I. Liyanage)
augt1=0
ialloy=1
nn2(1,1)=1
nn2(2,2)=1
nn2(1,2)=1
rc=4.500000 
repuls(1,1)=0.300000 
Cmin(1,1,1)=0.680000 
Cmax(1,1,1)=1.900000 
Cmin(2,2,2)=2.000000  
Cmax(2,2,2)=2.800000 
lattce(1,2)='b1' 
repuls(1,2)=0.125301 
attrac(1,2)=0.125301 
delta(1,2)=0.002348 
alpha(1,2)=4.750000 
re(1,2)=1.920000 
rho0(1)=1.000000 
rho0(2)=5.491125 
Cmin(1,1,2)=0.059531 
Cmax(1,1,2)=2.800000 
Cmin(1,2,1)=2.000000 
Cmax(1,2,1)=2.800000 
Cmin(1,2,2)=2.000000 
Cmax(1,2,2)=2.800000 
Cmin(2,2,1)=0.507375 
Cmax(2,2,1)=2.800000