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[lammps-users] lammps-users - Query on indentation using lammps


From: Aju Zachariah Mani <aju_p150098me@...1623...>
Date: Mon, 7 Aug 2017 20:24:51 +0530

Respected Sir/Madam,
I am trying to do nanoindentation on Aluminium coated with Nickel using diamond indenter. While doing it, i am getting the error "domain too large for neighbour bins". I understood the fact that, the error is caused usually when an atom is escaping from the system. 
I am unable to resolve it even after trying with different potentials and increasing the box size. If I change the boundary from p s p to p p p it gives me error: lost Atoms. Can you kindly help me resolve the problem. The lammps code is attached herewith. I have reduced the number of runs to determine the problem.

With Warm Regards
Aju Zachariah Mani
Research Scholar
National Institue of Technology
Calicut

# 3d AlNi Indentation Using Diamond

# Initialization
units 		metal
dimension	3
boundary	p s p
atom_style	atomic
neighbor	2.0 bin
neigh_modify	delay 0 every 1

# Create Geometry
region		box block 0 170 0 250 0 170 units box
create_box	3 box

# Al Substrate
lattice 	fcc 4.05
region          Alblock block 0 162 0 81 0 162 units box
create_atoms	1 region Alblock
region          Albase block 0 162 0 12.15 0 162 units box
region          Thermostat block 0 162 12.15 24.3 0 162 units box
region          Aluminium block 0 162 24.3 81 0 162 units box

# Ni Coating
lattice 	fcc 3.52
region          Niblock block 0 162 81 121 0 162 units box
create_atoms	2 region Niblock

# Diamond Indenter
lattice 	diamond 3.5668
region		diam sphere 81 167 81 40 units box
create_atoms	3 region diam

# Create Groups
group		subbase region Albase
group		subthermo region Thermostat
group		substrate region Aluminium
group		coating region Niblock
group 		indenter region diam
group		Aluminium type 1
group		Nickel type 2

# specify atom type
# for Aluminium
mass		1 26.981538
# for Nickel
mass		2 58.71
# for Diamond
mass 		3 12.01

# Atomic Potential considering diamond as rigid

pair_style	hybrid eam/alloy lj/cut 8.5
pair_coeff	* * eam/alloy Al99.eam.alloy Al NULL NULL
pair_coeff 	* * eam/alloy Ni99.eam.alloy NULL Ni NULL
pair_coeff 	* * eam/alloy Mishin-Ni-Al-2009.eam.alloy Ni Al NULL
pair_coeff 	1 3 lj/cut 0.259 2.62 8.5
pair_coeff	2 3 lj/cut 0.1034 2 8.5
pair_coeff 	3 3 none


# Equilibration
# 5 fs time step
timestep 	0.005
velocity 	all create 293 1234
fix 		1 all nve
fix 		2 indenter indent 10.0 sphere 0.0 0.0 0.0 15.0
min_style 	cg
minimize 	1.0e-25  1.0e-25 100000 100000
fix             3 subbase momentum 1 linear 1 1 1 angular
fix		4 subthermo temp/berendsen 300.0 300.0 100.0
unfix		1
fix		5 Aluminium nvt temp 293 293 0.5
fix		6 Nickel nvt temp 293 293 0.5
reset_timestep	0
thermo 		100
thermo_style 	custom step lx ly lz temp press pxx pyy pzz pe etotal vol
dump		1 all atom 100 dump.AlNiIndent
run		2000
reset_timestep	0

# Compute settings
compute 	csym all centro/atom fcc
compute 	pot all pe/atom
compute 	force_1 indenter group/group coating
compute 	force_2 substrate group/group coating
compute 	force_3 indenter group/group substrate
compute 	spa all stress/atom NULL
compute		sxx substrate reduce sum c_spa[1]
compute		syy substrate reduce sum c_spa[2]
compute		szz substrate reduce sum c_spa[3]
compute		sxy substrate reduce sum c_spa[4]
compute		sxz substrate reduce sum c_spa[5]
compute		syz substrate reduce sum c_spa[6]
compute 	fpa substrate property/atom fx fy fz
compute		fx substrate reduce sum c_fpa[1]
compute		fy substrate reduce sum c_fpa[2]
compute		fz substrate reduce sum c_fpa[3]

# Penetrate indenter to a depth in coating
# ideal time step is usually 0.1fs or 0.5fs
timestep 	0.05
unfix 		5
unfix 		6
fix             7 Aluminium nve
fix             8 Nickel nve

#move at 0.1 (10 m/s)
fix		9 indenter move linear 0 -0.1 0
reset_timestep	0
thermo_style 	custom step lx ly lz temp press pxx pyy pzz pe etotal vol c_fx c_fy c_fz  c_force_1[1] c_force_1[2] c_force_1[3] c_force_2[1] c_force_2[2] c_force_2[3] c_force_3[1] c_force_3[2] c_force_3[3] c_sxx c_syy c_szz c_sxy c_sxz c_syz
dump		2 all atom 1 dump.AlNiIndent1
run		1000
reset_timestep	0