in.cutsic_eq_Ltool.lmp

shell mkdir pre_cut
log pre_cut/pre_cut.log

###############################################################
# Input file for nanocutting of Cubic SiC with a diamond tool #
# Chris Fung, June 2013                                       #
# Input Variable:                                             #
# rA    rake angle of diamond tool (in degree)                #
###############################################################

package cuda gpu/node 1 0
package omp 2 force/neigh

# ------------------------ INITIALIZATION ----------------------------
units 		metal
dimension	3
boundary	s	s	p
atom_style	atomic

variable a equal 4.3667  # lattice constant of 3C-SiC
variable b equal 3.571   # lattice constant of diamond
variable c equal $a/$b   # ratio of a and b
variable dx equal 70*$c  # datum position x of tool region
variable dy equal 5*$c   # datum position y of tool region
variable lx equal 31     # x dimension of tool region
variable ly equal 31     # y dimension of tool region
variable dx1 equal ${dx}+${lx}   # xhi of tool region
variable dy1 equal ${dy}+${ly}   # yhi of tool region
variable lr equal 4      # tool edge radius
variable rx equal ${dx}+${lr} # x-coordinate of the centre of edge radius
variable ry equal ${dy}+${lr}                           # y-coordinate of the centre of edge radius
variable rakeangle equal ${rA}/180*PI   # degree of rake angle / 180 * PI
variable rkshiftX equal -${ly}*tan(${rakeangle})   # x offset for tiling
variable frx equal ${rx}-${lr}*cos(${rakeangle}) 
variable fry equal ${ry}-${lr}*sin(${rakeangle})
variable clearangle equal 10/180*PI  # degree of clearance angle / 180 * PI
variable fcx1 equal ${rx}+${lr}*sin(${clearangle})  # xlo of trimfc for clearance face
variable fcx2 equal ${fcx1}+${ly}                    # xhi of trimfc
variable fcy1 equal ${ry}-${lr}*cos(${clearangle})  # ylo of trimfc
variable fcy2 equal ${fcy1}+${lx}*tan(${clearangle}) # yhi of trimfc
variable bx1 equal ${dx1}-1                        # xlo of fixed boundary of tool region
variable bx2 equal ${bx1}-3                        # xlo of thermostatic boundary of tool region
variable by1 equal ${dy1}-1                        # ylo of fixed boundary of tool region
variable by2 equal ${by1}-3                        # ylo of thermostatic boundary of tool region

variable wh equal 10     # height of workpiece region
variable doc equal ${wh}-${dy}

lattice fcc $a
region		whole block 0 99 0 47 0 9
create_box	3 whole

# ----------------------- ATOM DEFINITION ----------------------------

# create C atoms for diamond tool
lattice diamond $b orient x 1 0 0 orient y 0 1 0 origin 0 0 0.4

# define the shape, dimension, and initial position of cutting tool
region cut_toolB block ${frx} ${dx1} ${dy} ${dy1} INF INF 
region rakeface prism ${frx} ${dx1} ${fry} ${dy1} INF INF  ${rkshiftX} 0 0
region cut_toolR cylinder z ${rx} ${ry}  4 INF INF
region trimboxfr block EDGE ${rx} EDGE ${fry} INF INF side out
region trimboxfc block ${rx} EDGE EDGE ${fcy1} INF INF side out
region cut_toolBR union 2 cut_toolB rakeface
region cut_toolTr intersect 3 cut_toolBR trimboxfr trimboxfc
region cut_tool union 2 cut_toolTr cut_toolR

region trimfc prism ${fcx1} ${fcx2} ${fcy1} ${fcy2} INF INF ${lx} 0 0

#define boundaries of cutting tool
region ctTop block ${dx} ${dx1} ${by1} ${dy1} INF INF 
region ctxEnd block ${bx1} ${dx1} ${dy} ${dy1} INF INF
region ctTSbottom block ${dx} ${bx1} ${by2} ${by1} INF INF
region ctTSxEnd block ${bx2} ${bx1} ${dy} ${by1} INF INF
region ctbound union 2 ctTop ctxEnd
region ctTSbound union 2 ctTSbottom ctTSxEnd 

# create C atoms of diamond tool and make a nano-groove on the flank face
create_atoms 1 region cut_tool


delete_atoms region trimfc


group gpCTall region  cut_tool 
group gpCTbd  region  ctbound 
group gpCTtsbd  region  ctTSbound 
group gpCTmob subtract gpCTall gpCTbd gpCTtsbd



print "diamond tool created"
#------------------------------------------------------------

# define the lattice of cubic SiC (two atom types form two interpenetrating face-centered cubic lattices)

# define the shape and dimension of the workpiece
lattice fcc 4.3667 origin 0 0 0 orient x 1 0 0 orient y 0 1 0

# define the boundaries for workpiece
region workpiece block 0 65 0 ${wh} INF INF
region wpbottom block 0 65 0 1 INF INF
region wpxEnd block 0 1 0 ${wh} INF INF
region wpTSbottom block 1 65 1 2 INF INF
region wpTSxEnd block 1 2 1 ${wh} INF INF
region wpbound union 2 wpbottom wpxEnd
region wpTSbound union 2 wpTSbottom wpTSxEnd 

# create Si atoms for SiC workpiece 
create_atoms	2 region workpiece 

# offset origin for 1/4 unit cell for C atoms
lattice fcc 4.3667 origin 0.25 0.25 0.25 orient x 1 0 0 orient y 0 1 0
create_atoms	3 region workpiece 


# groups atoms
group gpWPall region workpiece
group gpWPbd region wpbound
group gpWPtsbd region wpTSbound
group gpWPmob subtract gpWPall gpWPbd gpWPtsbd




print "Workpiece created"

#-------------------------------------------------


# define the mass of atoms
mass 1 12 #.0107 # C (g/mol)
mass 2 28 #.0855 # Si (g/mol)
mass 3 12 #.0107 # C (g/mol)

#group Si type 2
#group C type 1 3

lattice fcc 4.3667 origin 0 0 0


# ------------------------ FORCE FIELDS ------------------------------

#pair_style	atomistica Tersoff
#pair_coeff	* *  C Si C

pair_style	tersoff
 
pair_coeff	* * SiC_Erhart-Albe.tersoff C Si C

# ------------------------- SETTINGS ---------------------------------
######################################
# EQUILIBRATION

# set temperature at 300 K
compute myCTtemp gpCTmob temp
compute myWPtemp gpWPmob temp
velocity all create 300 102456 dist uniform

fix 1 gpWPall nvt temp 300.0 300.0 0.05 #iso 1.0 1.0 0.5
fix 2 gpCTall nvt temp 300.0 300.0 0.05 #iso 1.0 1.0 0.5

reset_timestep	0
timestep 0.0005 # set 1 femtosecond per step

fix 3 gpWPbd move linear 0 0 0
fix 4 gpCTbd move linear 0 0 0

fix 10 all balance 100  0.9 shift xy 10 1.05 out pre_cut/tmp.balance.log
fix 13 all property/atom mol

set group gpCTmob mol 1
set group gpCTtsbd mol 2
set group gpCTbd mol 3

set group gpWPmob mol 4
set group gpWPtsbd mol 5
set group gpWPbd mol 6


# Display thermo

thermo 	100
#compute		eCSP all centro/atom fcc
#compute atomke all ke/atom
dump	 e0dumpCSP all custom 1000 pre_cut/dump.cutsic_eq.doc${doc}.*.lammpstrj id type mol element x y z vx vy vz # c_atomke
dump_modify e0dumpCSP element C Si C

# backup initial state and every 1000 steps
write_restart pre_cut/cut_sic_eq.restart.0000
restart 1000 pre_cut/cut_sic_eq.restart



# Run for at least 10 picosecond
print "start run equilibration"


run 10000

unfix 1
unfix 2
unfix 3
unfix 4
print "Complete equilibration process"

#uncompute eCSP
#undump e0dumpCSP 

######################################
# DEFORMATION

# move the tool to closer

#displace_atoms gpCTall move -4.9 0 0

reset_timestep	0
timestep 0.001

# rescale the temperature of thermostatic boundaries to 300 K

fix 1 all nve

fix 3 gpWPbd move linear 0 0 0
fix 4 gpCTbd move linear 0 0 0


# Output strain and stress info to file
# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]
# p2, p3, p4 are in GPa

## Use cfg for AtomEye
#dump 		1 all cfg 2000 pre_cut/dump.cutsic_*.cfg id type xs ys zs c_csym


# Display thermo
#thermo 100
#compute atomdisp  all displace/atom
#compute atomstres all stress/atom
dump	 0dumpCSP all custom 100 pre_cut/dump.cutsic.doc${doc}.lammpstrj id type mol element x y z vx vy vz #c_atomdisp[4] c_atomstres[1] c_atomstres[2] c_atomstres[3] c_atomstres[4] c_atomstres[5] c_atomstres[6] 
dump_modify 0dumpCSP element C Si C

#write_restart pre_cut/cut_sic.restart.0000
restart 1000 pre_cut/cut_sic.restart
#run		0


######################################
# SIMULATION DONE
print "All done" 
shell echo "Cutting simulation has completed -- cut_sic_eq" | mail -s "LAMMPS - simulation done" ***REMOVED***
shell curl -u ***REMOVED***: https://api.pushbullet.com/v2/pushes -d type=note -d device_iden="***REMOVED***" -d title="Push from KhrisU" -d body="LAMMPS -- Simulation is finish"