Hi, everyone
I am Jervis Chu. I am new to LAMMPS.
Recently I use the potential AlCu.eam.alloy in LAMMPS library to test weather the calculated result is reliable. I used the Al2Cu crystalline as the initial structure. But unfortunately, the structure is not stable even at 0.1K, while the experimental crystalline is stable even at room temperature. My questions are:
(1) Is there any problem with my LAMMPS script?
(2) Is the EAM potential suitable for the Al2Cu crystalline?
The LAMMPS script is just like:
units metal
dimension 3
newton on
boundary p p p
atom_style atomic
variable f index Al2Cu
variable freq equal 100
read_data $f.xrd
pair_style eam/alloy #assign eam/alloy potential
pair_coeff * * AlCu.eam.alloy Cu Al
#provided in LAMMPS /library directory, the atom labeled #1 are copper atoms in input file
neighbor 0.4 bin
neigh_modify delay 10
velocity all create 0.1 2349852 mom yes rot yes sum yes dist gaussian
thermo {freq}
dump 1 all xyz {freq} $f.xyz
log $f.log
timestep 0.001
minimize 1.0e-6 0.001 1000 10000
fix 1 all nvt 0.1 0.1 0.5 #NVT
run 10000
The initial coordinations are:
Position data for Al2Cu crystalline
810 atoms
2 atom types
0 18.189 xlo xhi
0 18.189 ylo yhi
0 36.54 zlo zhi
Atoms
1 1 0.0000 0.0000 3.6540
2 2 0.9340 3.9660 4.8720
3 2 2.0970 0.9340 4.8720
4 2 0.9340 2.0970 2.4360
5 2 3.9660 5.1290 4.8720
6 2 3.9660 0.9340 2.4360
7 2 5.1290 2.0970 4.8720
8 1 0.0000 0.0000 1.2180
9 2 0.9340 3.9660 0.0000
10 2 2.0970 0.9340 0.0000
11 1 3.0320 3.0320 3.6540
12 1 3.0320 3.0320 1.2180
13 2 2.0970 5.1290 2.4360
14 2 5.1290 3.9660 2.4360
15 2 3.9660 5.1290 0.0000
16 2 5.1290 2.0970 0.0000
17 1 12.1260 12.1260 32.8860
…
…
Thanks!