Hi All,
I am trying to fit stacking faults in Topas, but I can’t seem to get the
stacking fault probability parameter to refine. I was wondering if anyone had
any insight into why it might not be refining? There is relative error
associated with it from the refinement, but the actual parameter is not
changing. I have tried manually changing the fault probability to see if it was
just stuck in a local minimum but that did not work to get it to refine. Also,
the error is very large and higher than 1 which is not physical so I am unsure
what that indicates.
Here is how I have the phase with the stacking fault set up:
str
phase_name "Litharge_A_fault w ani size"
local !CIF_PHASE_ID 4
space_group "P4/nmm"
al 90
be 90
ga 90
a aa_lithAfault 3.982055_0.007712 min 3.93 max
3.99 '3.954927
b aa_lithAfault 3.982055_0.007712 min 3.95 max
3.99 '3.988603
c = Get(generated_c);
volume vol_lithAfault 159535.270_617.945
r_bragg 100.577001
local strL
0.000156412265_3.33409374_LIMIT_MIN_1e-05 min 0.00001 max 2
local strG 0.645112179_2.60867897 min 0.00001
max 2
e0_from_Strain( 0.00140761446_0.00708558926,
strG, 0.01 , strL, 0.01 )
'e0_from_Strain( 0.000252157615_0.00209177633,
sgc_lithAfault, 0.1_0.970692214 min 0.0000 max 0.1, !slc_lithAfault,
0.0274890137_0.0805739071 min 0 max 0.1) ' units %
'LVol_FWHM_CS_G_L(1, 93.0006919 , 0.89, 88.487275 ,
!csgc_lithAfault, 100 min 100 max 10000, !cslc_lithAfault, 9999.99987 min 100
max 10000) 'units nm
PO_Spherical_Harmonics(sh, 4
load sh_Cij_prm {
y00 !sh_c00 1.00000
y20 sh_c20 0.64848_0.21072
max 1
y40 sh_c40 0.74870_0.28863
max 1
y44p sh_c44p 1.00000_0.13686
max 1
} )
AnisoCS(3, 1, 1, 0, 1, 0, 0, rx, 5.38255469_3.74800635 min 5
max 20, rx, 5.38255469_3.74800635 min 5 max 20, rz, 5_4.6863083 min 5 max 80,
!pc, 0, !tc, 0, !nc, 0, 0)
AnisoCSout(result_anissizebroadening.txt)
prm pa_A 0.96_69.3790537 min 0.5 max 0.999 '
Probability of ideal stacking
prm scal_lithAfault 0.0246058226_0.00334812086 min .001 '
Scaling factor
scale = scal_lithAfault 1e-5 / (Nv_A * Nstr_A);
prm h_A 5.03606657_0.00514731372 min 5.0 max
5.041'2.23830281 ' 2.38573859 ' Layer spacing (ideal c-lattice plane)
generate_stack_sequences {
number_of_sequences Nstr_A 100
number_of_stacks_per_sequence Nv_A 2000
Transition(A_A, h_A)
to A_A = pa_A; a_add =0.0 ;
b_add = 0.0 ; z_add = 0; 'No fault occurring
to Fault_A = 1-pa_A; a_add =
-0.30; b_add = 0.3; z_add = 0; 'Transition from ideal stacking layer to
faulted layer (displacement along {110} direction)
Transition(Fault_A, h_A)
to A_A = 1-pa_A; a_add = 0.30;
b_add = -0.30; z_add =0; 'Transition from faulted layer to ideal layer
(compensating displacement along {110} direction)
to Fault_A = pa_A; a_add =
0.00; b_add = 0.00; z_add =0; 'No fault occurring (maintain displacement)
}
site Pb1 x 0.00000 y 0.5000 z =
-0.238500/Nv_A; occ Pb 1.0 layer A_A
site Pb2 x 0.50000 y 0.0000 z =
0.238500/Nv_A; occ Pb 1.0 layer A_A
site O1 x 0.00000 y 0.0000 z =
0.00000/Nv_A; occ O 1.0 layer A_A
site O x 0.50000 y 0.50000 z = 0.0000 /Nv_A;
occ O 1.0 layer A_A
site Pb1 x 0.00000 y 0.5000 z =
-0.2385000/Nv_A; occ Pb 1.0 layer Fault_A
site Pb2 x 0.50000 y 0.0000 z =
0.238500/Nv_A; occ Pb 1.0 layer Fault_A
site O1 x 0.00000 y 0.0000 z =
0.000000/Nv_A; occ O 1.0 layer Fault_A
site O x 0.50000 y 0.50000 z = 0.00000
/Nv_A; occ O 1.0 layer Fault_A
Phase_Density_g_on_cm3( 18.5855617_0.0719749973)
weight_percent LithAfault_WP 85.531_56.947
Thanks,
Claire
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