Parsing

[jackieyao0114]

This PR implemented the parsing function of material properties, including all the Landau energy coefficients, gradient energy coefficients, and relative permittivities.

BigGamma,
alpha, 
beta,   
gamma,  
epsilonX_fe,
epsilonZ_fe,
epsilon_de, 
epsilon_si, 
g11,   
g44,  
g44_p, 
g12, 
alpha_12, 
alpha_112, 
alpha_123

Note the tetragonal phase epsilon is not included, i.e., it is still a constant input independent of location.

This is also based on the nucleation setup --- some percentage of the FE material is pinned at the remnant polarization.

The demonstration is performed without the nucleation function. In main.cpp, the two incidences of SetNucleation(P_old, MaterialMask, n_cell); are commented out. Using the following input files for both this branch and the upstream/development branch, running the simulation, and use the Amrex utility amrex/Tools/Plotfile/fcompare.cpp to compare the generated plot files, we get the following difference between the two simulations:

Input file:

#################################
###### PROBLEM DOMAIN ######
#################################
amrex.the_arena_is_managed = 1

domain.prob_lo = -64.e-8 -4.e-8  0.0e-8
domain.prob_hi =  64.e-8  4.e-8  6.0e-8

domain.n_cell = 1024 64 64

domain.max_grid_size = 64 64 64
domain.blocking_factor = 64 64 64

prob_type = 1

TimeIntegratorOrder = 1

nsteps = 1000000
# plot_int = 10000
plot_int = 10
Remnant_P = 0.0 0.0 0.26
noise_amplitude = 0.001

dt = 10.0e-8

############################################
###### POLARIZATION BOUNDARY CONDITIONS ####
############################################

P_BC_flag_lo = 3 3 1 # dP/dz= P_lo/lambda;
P_BC_flag_hi = 3 3 1 # dP/dz= P_hi/lambda;
lambda = 5.e-9

############################################
###### ELECTRICAL BOUNDARY CONDITIONS ######
############################################

domain.is_periodic = 1 1 0

boundary.hi = per per dir(0.3)
boundary.lo = per per dir(0.0)

voltage_sweep = 1
Phi_Bc_lo = 0.0
Phi_Bc_hi = 0.3

Phi_Bc_inc = -0.03
Phi_Bc_hi_max = 0.3
phi_tolerance = 1.e-6
num_Vapp_max = 41 #121
theta_dep = 0.80

use_Fermi_Dirac = 1
use_work_function = 0 #1
#################################
###### STACK GEOMETRY ###########
#################################

#unused 
SC_lo = -1.0 -1.0 -1.0
SC_hi = -1.0 -1.0 -1.0

DE_lo = -64.0e-8 -4.0e-8 0.0
DE_hi =  64.0e-8  4.0e-8 5.0e-9

DE1_lo = -64.0e-8 -4.0e-8 55.0e-9
DE1_hi =  64.0e-8  4.0e-8 60.0e-9

FE_lo = -64.e-8 -4.e-8 5.0e-9
FE_hi =  64.e-8  4.e-8 55.0e-9

#################################
###### MATERIAL PROPERTIES ######
#################################

# upstream/development
epsilon_0 = 8.85e-12
# epsilonX_fe = 600.0
# epsilonZ_fe = 600.0
# epsilon_de = 300.0
# epsilon_si = 80.0
# # -13860999.999999998 -1618875000.0 32016000000.0 0
# #-7423200.0 -209700000.0 7764000000.0 0 --> Ec=15 kV/cm
# #-18558000.0 -209700000.0 10352000000.0 0 --> Ec=30kV/cm
# alpha = -18558000.0 #-3.7116e7 #-1.386e7 #-7.588e7 # 3.34*(T-381)*1e5*2; T=298; ref: Rabe book
# beta = -209700000.0 #-2.097e8 #-1.618875e9 #-8.388e8 #-2.5902e9 # (4.69*(T-393)-202)*1e6*4
# gamma = 10352000000.0 #1.0352e10 #3.2e10 #7.764e9 # 4.8024e10 # (-5.52*(298-393) + 276)*1e7*6
# BigGamma = 1.e-3
# g11 = 20.e-11 # zz
# g44 = 1.e-11
# g44_p = 0.0
# g12 = 0.0
# alpha_12 = 0.0
# alpha_112 = 0.0
# alpha_123 = 0.0

# this branch
material_properties.BigGamma_function(x,y,z) = 1.e-3 * (z<=55.e-9 ) * ( z >= 5.e-9)
material_properties.landau_alpha_function(x,y,z) = -18558000.0 * (z<=55.e-9 ) * ( z >= 5.e-9)
material_properties.landau_beta_function(x,y,z) = -209700000.0 * (z<=55.e-9 ) * ( z >= 5.e-9)
material_properties.landau_gamma_function(x,y,z) = 10352000000.0 * (z<=55.e-9 ) * ( z >= 5.e-9)
material_properties.g11_function(x,y,z) = 20.e-11 * (z<=55.e-9 ) * ( z >= 5.e-9)
material_properties.g44_function(x,y,z) = 1.e-11 * (z<=55.e-9 ) * ( z >= 5.e-9)
material_properties.g44_p_function(x,y,z) = 0.0 * (z<=55.e-9 ) * ( z >= 5.e-9)
material_properties.g12_function(x,y,z) = 0.0
material_properties.alpha_12_function(x,y,z) = 0.0
material_properties.alpha_112_function(x,y,z) = 0.0
material_properties.alpha_123_function(x,y,z) = 0.0

material_properties.epsilonX_fe_function(x,y,z) = 600.0 * (z<=55.e-9 ) * ( z >= 5.e-9) + 1.0
material_properties.epsilonZ_fe_function(x,y,z) = 600.0 * (z<=55.e-9 ) * ( z >= 5.e-9) + 1.0
material_properties.epsilon_de_function(x,y,z) = 300.0 * (z>55.e-9) + 300.0 * (z<5.e-9) + 1.0
material_properties.epsilon_si_function(x,y,z) = 80.0


donor_doping = 0.25e28
acceptor_doping = 0.1e28

At 800th time step,

WARNING: number of variables do not match
 WARNING: variable BigGamma not found in plotfile 2
 WARNING: variable gamma not found in plotfile 2
 WARNING: variable epsilonX_fe not found in plotfile 2
 WARNING: variable epsilonZ_fe not found in plotfile 2
 WARNING: variable epsilon_de not found in plotfile 2
 WARNING: variable epsilon_si not found in plotfile 2
 WARNING: variable g11 not found in plotfile 2
 WARNING: variable g44 not found in plotfile 2
 WARNING: variable g44_p not found in plotfile 2
 WARNING: variable g12 not found in plotfile 2
 WARNING: variable alpha_12 not found in plotfile 2
 WARNING: variable alpha_112 not found in plotfile 2
 WARNING: variable alpha_123 not found in plotfile 2
 WARNING: variable angle_alpha not found in plotfile 2
 WARNING: variable angle_beta not found in plotfile 2
 WARNING: variable angle_theta not found in plotfile 2
 WARNING: variable theta not found in plotfile 1

            variable name            absolute error            relative error
                                        (||A - B||)         (||A - B||/||A||)
 ----------------------------------------------------------------------------
 level = 0
 Px                                               0                         0
 Py                                               0                         0
 Pz                                 6.851132389e-05           0.0002728196248
 Phi                                0.0001447901247           0.0004969654544
 PoissonRHS                             12295.64556           0.0004207526407
 Ex                                     231.2898436             0.01005436314
 Ey                                   1.7985613e-05             0.04210635754
 Ez                                     54208.30658            0.001761639868
 holes                                            0                         0
 electrons                                        0                         0
 charge                                           0                         0
 epsilon                                   8.85e-12            0.001663893511
 mask                                             0                         0
 tphase                                           0                         0
 BigGamma                  < variable not present in both files >            
 alpha                                     18558000                         1
 beta                                     209700000                         1
 gamma                     < variable not present in both files >            
 epsilonX_fe               < variable not present in both files >            
 epsilonZ_fe               < variable not present in both files >            
 epsilon_de                < variable not present in both files >            
 epsilon_si                < variable not present in both files >            
 g11                       < variable not present in both files >            
 g44                       < variable not present in both files >            
 g44_p                     < variable not present in both files >            
 g12                       < variable not present in both files >            
 alpha_12                  < variable not present in both files >            
 alpha_112                 < variable not present in both files >            
 alpha_123                 < variable not present in both files >            
 angle_alpha               < variable not present in both files >            
 angle_beta                < variable not present in both files >            
 angle_theta               < variable not present in both files >            
 PhiDiff                            5.556216533e-08            0.009465263026
 WARNING: not all variables present in both files

At 1600th time step:

WARNING: number of variables do not match
 WARNING: variable BigGamma not found in plotfile 2
 WARNING: variable gamma not found in plotfile 2
 WARNING: variable epsilonX_fe not found in plotfile 2
 WARNING: variable epsilonZ_fe not found in plotfile 2
 WARNING: variable epsilon_de not found in plotfile 2
 WARNING: variable epsilon_si not found in plotfile 2
 WARNING: variable g11 not found in plotfile 2
 WARNING: variable g44 not found in plotfile 2
 WARNING: variable g44_p not found in plotfile 2
 WARNING: variable g12 not found in plotfile 2
 WARNING: variable alpha_12 not found in plotfile 2
 WARNING: variable alpha_112 not found in plotfile 2
 WARNING: variable alpha_123 not found in plotfile 2
 WARNING: variable angle_alpha not found in plotfile 2
 WARNING: variable angle_beta not found in plotfile 2
 WARNING: variable angle_theta not found in plotfile 2
 WARNING: variable theta not found in plotfile 1

            variable name            absolute error            relative error
                                        (||A - B||)         (||A - B||/||A||)
 ----------------------------------------------------------------------------
 level = 0
 Px                                               0                         0
 Py                                               0                         0
 Pz                                 5.033053772e-05           0.0002101401535
 Phi                                0.0001289610262           0.0007453574203
 PoissonRHS                             11884.44412           0.0004217702249
 Ex                                  0.002802758026             0.01450847144
 Ey                                 1.076916334e-05             0.04205141544
 Ez                                     47924.38887            0.001930785517
 holes                                            0                         0
 electrons                                        0                         0
 charge                                           0                         0
 epsilon                                   8.85e-12            0.001663893511
 mask                                             0                         0
 tphase                                           0                         0
 BigGamma                  < variable not present in both files >            
 alpha                                     18558000                         1
 beta                                     209700000                         1
 gamma                     < variable not present in both files >            
 epsilonX_fe               < variable not present in both files >            
 epsilonZ_fe               < variable not present in both files >            
 epsilon_de                < variable not present in both files >            
 epsilon_si                < variable not present in both files >            
 g11                       < variable not present in both files >            
 g44                       < variable not present in both files >            
 g44_p                     < variable not present in both files >            
 g12                       < variable not present in both files >            
 alpha_12                  < variable not present in both files >            
 alpha_112                 < variable not present in both files >            
 alpha_123                 < variable not present in both files >            
 angle_alpha               < variable not present in both files >            
 angle_beta                < variable not present in both files >            
 angle_theta               < variable not present in both files >            
 PhiDiff                            2.020813543e-07             0.02037471458
 WARNING: not all variables present in both files