Outline Of Report Materials Science Community Discourse

Summary

Outline of Report
(Eric Lee)
1. NEMD Thermal Conductivity(TC) plot of solid Argon based on temps
2. EMD Thermal Conductivity(TC) plot of solid Argon based on temps
3. NEMD Heat Flux plot for solid Argon based on temps
4. NEMD Temp Gradient for Solid Argon based on temps
5. Input file for NEMD TC
6. Input file for EMD TC
7. Reference Values(paper)
1. Fig1 is the results of NEMD for calculating the thermal conductivity
(TC) of Argon. Interestingly, the higher the temperature, the TC
values goes higher, which is contrary to the reference value. I tried
longer time steps of 80 million with step length 0.005. But the results
still show the same trends

Heat Conductivity of solid Argon
1
10
0
10
Thermal Conductivity W/m-k
-1
10
-2 NEMD04
10
NEMD04v2
NEMD05
RefValue01
-3
RefValue02
10
1 2
10 10
Temprature K
Fig 1 Thermal Conductivity of Argon based on NEMD for T=1~100
2. Fig2 is the results of EMD for calculating the thermal conductivity (TC)
of Argon. Although the TC values go lower with temperature going higher,
the TC values in lower temp region(T=1-20K) is still much smaller than the
reference value. Also the time step is 80 million with step length 0.005

1
Heat Conductivity of solid Argon N=256 atoms
10
MDvalue01
RefValue01
RefValue02
MDvalue02
MDvalue03
Thermal Conductivity W/m-k
0
10
-1
10
0 1 2
10 10 10
Temprature K
Fig 2 Thermal Conductivity of Argon based on EMD for T=1~100
3. Fig3 is about the NEMD heat flux for different temperatures. As we can see
some the heat flux is linear trend. But most others are a little curve

6
x 10 Energy transferred of solid Argon
12
T0.1
T0.2
10 T0.3
T0.4
T0.5
8 T0.6
T0.7
T0.8
Energy
6
4
2
0
10 15 20 25 30 35 40 45 50 55 60
Timstepsx1000000
Fig 3 Heat Flux for NEMD based on temp T*=0.1~0.8

4. Fig4 is about the NEMD temp gradient for different temperatures. As we can
see when T*=0.4 the temp gradient is linear trend. But most others are not

Temp Profile of solid Argon
1.5
T0.1
T0.2
T0.3
T0.4
T0.5
T0.6
1 T0.7
T0.8
Temp
0.5
0
2 4 6 8 10 12 14 16
Slab bins
Fig 4 Temp Gradient for NEMD based on temp T*=0.1~0.8

5. Input files for NEMD
# NEMD simulation of Ar thermal conductivity
clear
units lj
log log.Ar03NEMDT0.8
dimension 3
newton on
boundary p p p
atom_style atomic
neighbor 0.3 bin
neigh_modify check yes
lattice fcc 0.844
region box block -4 4 -4 4 -4 4 units lattice
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 0.8 458127641 mom yes rot yes dist gaussian units box
pair_style lj/cut 2.8
pair_coeff 1 1 1.0 1.0 # LJ parameters for Ar-Ar
fix temp all temp/berendsen 0.8 0.8 0.02
fix nve all nve
compute ke all ke/atom
variable temp atom c_ke/1.5
fix temp_profile all ave/spatial 1 1000000 1000000 z lower 0.5 v_temp file
v3temp0.8.profile units lattice # where i can get the temp gradient by dT/dz
thermo_style custom step temp etotal vol press
thermo_modify lost warn
thermo 1000
timestep 0.005
run 1000001 # for equilibrium
unfix temp
fix heat_swap all thermal/conductivity 10 z 16
fix e_exchange all ave/time 100 10000 1000000 f_heat_swap file v3e_exchange0.8.dat #
where i get the heat flux by Q/A/t
run 80000000
# i can get the thermal conductivity by k=(Q/A/t)/(dT/dz)

6. Input files for EMD
# Sample LAMMPS input script for thermal conductivity of solid Ar
clear
log log.ArEMDT30
units real
variable T equal 30
variable V equal vol
variable dt equal 5.0
variable p equal 400 # correlation length
variable s equal 10 # sample interval
variable d equal $p*$s # dump interval
# convert from LAMMPS real units to SI
variable kB equal 1.3806504e-23 # [J/K] Boltzmann
variable kCal2J equal 4186.0/6.02214e23
variable A2m equal 1.0e-10
variable fs2s equal 1.0e-15
variable convert equal ${kCal2J}*${kCal2J}/${fs2s}/${A2m}
# setup problem
dimension 3
boundary p p p
lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region box block 0 4 0 4 0 4
create_box 1 box
create_atoms 1 box
mass 1 39.948
pair_style lj/cut 13.0
pair_coeff * * 0.2381 3.405
timestep ${dt}
thermo $d
# equilibration and thermalization
velocity all create $T 102486 mom yes rot yes dist gaussian
fix NVT all nvt temp $T $T 10 drag 0.2
run 20000000
# thermal conductivity calculation, switch to NVE if desired
unfix NVT
fix NVE all nve
reset_timestep 0
compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom virial
compute flux all heat/flux myKE myPE myStress
variable Jx equal c_flux[1]/vol
variable Jy equal c_flux[2]/vol
variable Jz equal c_flux[3]/vol
fix JJ all ave/correlate $s $p $d &
c_flux[1] c_flux[2] c_flux[3] type auto file J0JtT30.dat ave running
variable scale equal ${convert}/${kB}/$T/$T/$V*$s*${dt}
variable k11 equal trap(f_JJ[3])*${scale}
variable k22 equal trap(f_JJ[4])*${scale}
variable k33 equal trap(f_JJ[5])*${scale}
thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33 press
run 60000000
variable k equal (v_k11+v_k22+v_k33)/3.0
variable ndens equal count(all)/vol
print "average conductivity: $k[W/mK] @ $T K, ${ndens} /A^3"
8. Reference
[1]Thermal conductivity of solid Argon by classical Molecular Dynamics

Mater.Res.Soc.Symp.Proc.538(1999)503-8. Ju Li, Sidney Yip et.al

Fix temp all temp/berendsen 0.8 0.8 0.02 fix nve all nve compute ke all ke/atom variable temp atom c_ke/1.5 fix temp_profile all ave/spatial 1 1000000 1000000 z lower 0.5 v_temp file …

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