I want to perform LAMMPS simulation to find the effect of temperature on defects created in material when doing cascade propagation. If anybody can please share any LAMMPS input file for this purpose or related.TIA
Im attaching a input file which should run in LAMMPS for a PKA in Fe. The energy of the PKA will depend on the values you set for vx, vy and vz in line 54. You should have probably ask this question in the LAMMPS mailing list. Understand the inputs by reading the LAMMPS documentation. I identify the PKA id by doing a simple 1 step run in LAMMPS with the same box size and dump the atomic positions. From the dumpfile one can identify an atom at the center- and label it as the PKA.
Best way to learn is to try to make an input file yourself. Most of it can be done using LAMMPS examples. The steps for creating the input file are:
1) Create a solid of whatever material you want to do the cascade in and equilibrate it using an NPT ensemble (at whatever temperature you are interested to study creation of defects in)
2) identify an atom in the center of the solid (say it has an i.d. 4192), then you can give it a primary knock-on atom energy with the following script:
#set PKA atom and velocity
group PKA id == 47251
velocity PKA set ${vx} ${vy} ${vz} units box
3) Carry out a NVE simulation of the cascade and post-process for defects formed.
Best'
Manoj
Thank you so much Dr Manoj for your kind suggestion...
i tried my input but i am confused...
How can i set the initial temperature of the system?,
Can you please explain how can i equilibrate the system?,
i tried this way
"#equilibrate system
fix 1 all npt temp 300.0 300.0 100.0 iso 0 0 1 drag 1
timestep 0.0001
run 1000"
how i can know about the atom id?
and how to carry out NVE ensemble?
i tried this way
"# define PKA
group pka id 450
velocity pka set 4.0 0.0 0.0 units box
fix 1 all nve "
how can i get out put i tried as below.
"dump defect all atom 10 dump.defects
thermo 100
thermo_modify lost warn
run 10000"
as far as i studied we have to post process dump files for results but i didn't get any dump file.
TIA
Im attaching a input file which should run in LAMMPS for a PKA in Fe. The energy of the PKA will depend on the values you set for vx, vy and vz in line 54. You should have probably ask this question in the LAMMPS mailing list. Understand the inputs by reading the LAMMPS documentation. I identify the PKA id by doing a simple 1 step run in LAMMPS with the same box size and dump the atomic positions. From the dumpfile one can identify an atom at the center- and label it as the PKA.
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