Advanced features

The data base of the program has its specific structure. It is not a traditioanl data base. There are some text files with extention .db.
Each of them plays its role. Do not rename the files! Below the briefly information for each file is given.

db_file_list.db
This file includes list of names of files with data. Normaly the list looks like this:

input_J_alpha.db
input_J_T.db
input_J_Bainite.db
input_empirical.db
input_diffusion.db
input_deform.db
input_TD.db

Do not change this file!

input_TD.db
This file includes data for thermodynamic calculations.
Major sections of the file begin with ##
The first of them is ## Pure_component_G. It includes coefficients for calculation of Gibbs energies for components of solid solution.
Inside it there are minor sections that begin with #.
The first of the parameters is name of the energy component. As we use sublattice model the names represent components of two sublattices:
substitution sublattice and implementation sublattice with a marker of phase type between them. So the pattern of a name is next:
<substitution sublattice component>_<marker of phase type>_<implementation sublattice component>.
Possible markers of phase type are:
g - austenite
a - ferite
t - cementite carbide
Substitution sublattice component and implementation sublattice component marcers are signs of chemical elements (like Fe, C, Si etc.),
in implementation sublattice significant part plays vacations, that marks va. Here are examples of names:
Fegva - Fe and vacations in austenite
CraC - Cr and C in ferrite
There is one specific name C_grafite that reptesents temperature dependance of graphite Gibbs energy.
Next there is a point extratherm. It shows which other components of Gibbs energy must be included in this one. If there is no extra components its value is zero (extra_therm 0) otherwise there is a specific form of this point. You point names of Gibbs energy components with cofficients with which they should be summarised. The row ends with | simbol. So the pattern of extratherm row is:
extra_therm <first coefficient> <first Gibbs energy component name> <second coefficient> <second Gibbs energy component name> ... <n-th coefficient> <n-th Gibbs energy component name>|
Here are some examples:
extratherm 1 Fe_a_va 3 C_grafite | - Gibbs energy component for Fe_a_va with coefficient 1 and Gibbs energy component for C_grafite with coefficient 3 should be added to this Gibbs energy component
extra_therm 1 Cr_a_va | - Gibbs energy component for Cr_a_va with coefficient 1 should be added to this Gibbs energy component
The next point is temp_coef. It represents coefficients of temperature dependance for this Gibbs energy component. Next to it there are pairs of values.
Each first is the exponent to which the temperature value should be raised, each second is the coefficient of corresponding monomial.
At the end of a minor section there is LNterm parameter after // simbol. It represents a logarithmic component of temperature dependance.

The second major section is ## Interaction_param_J. It includes valuse for interation parameters for excess energy calculation by the Redlich-Kister polynomial model. The structure of this section is simple. After // simbol there is name of a phase. Possible names are:
// alphaphase - ferrite
// gama_phase - austenite
// theta_phase - cementite carbide
Next the minor sections for each parameter are going. The structure of minor section is the next, First parameter is name. It is after # simbol.
Name has a specific structure. It begins with J which means that it is a j-parameter. Then goes a phase marker. Possible markers of phase type are:
g - austenite
a - ferite
t - cementite carbide
Then a triade of solution components is going. First two are components of substitution sublattice third on is a component of implementation sublattice.
As a component of implementation sublattice also can be vacations (marks va). The pattern of a section mane is:
J_<marker of phase type>_<first substitution sublattice component>_<second substitution sublattice component>_<implementation sublattice component>
Here are some examples of names:
J_a_Fe_Ni_C - interatcion of Fe with Ni and C in ferrite
J_g_Fe_Si_va - interatcion of Fe with Si and vacations in austenite
J_g_Mn_Si_va - interatcion of Mn with Si and vacations in austenite
Next the triads of values go. First is an order of the parameter J. It means the exponent in which the difference between first and second components should be rised. The two next are related to the temperature dependance of of the coefficient. This dependance is linear. So the second value is an intercept and the third is a temperature coefficient.

The next major section is ## Thernarinteraction.
In this section values for thernar interaction parameters calculation are included. This parabeters can be more complicated.
The first term is the parameter name. The pattern of this name is the same as it is in names of the previous section.
Before the name there must be # simbol.
Here are examples of names:
J_g_Fe_Si_C
J_a_Fe_Si_C
It is supposed that in genetal the dependance of a parameter has the next view:
(A + B*T) + C1*(y_component_1 – y_component_2) + C2*(y_component_1 – y_component_3) + C3*(y_component_2 – y_component_3) + C4*(y_component_2 – y_component_1) + C5*(y_component_3 – y_component_1) + C6*(y_component_2 – y_component_3)
But really only few of Cn coefficients are significant. So the structure of minor section is the next:

# name
0 A-coefficient
1 B-coefficient
* component_1_name component_1_name C1-coefficient
* component_1_name component_3_name C2-coefficient
* ......

Not all but only significant Cn coefficients could be included in the section.

The next major section is ## Magnpar. It represents magnetic properties of the phases.
It has two subsections:
// T_C - parameters of the influence of the chemical composition on the Curie temperature
// B_0 - parameters of the influence of the chemical composition on the average magnetic moment per atom

The inner structure of the minor section of each subsection is similar.
The first term is name. Before the name there must be # simbol.
The name consists of three parts: patmeter type, mrker of the phse and word "param". There are "_" simbols between them.
The pattern of mgnetic marmeter name is:
<type of parameter>_<marker of phase type>_param
The minor section could have subsections:
/ unar
/ binar
/ compicated
In each section coefficients of elements influence are included.
In / unar section there are just simple coeficients.
In / binar section there are coefficients of paired products of elements concentrtions. The coeficient of this product also depends on concentration in a view of Redlich-Kister polynomial. The dependance looks like this:
A + B*(y_component_1 – y_component_2)
The pattern of binar section is:

/ binar
<component_1> <component_2> A B

/ compicated section includes coeficients for more momplicated dependances like Redlich-Kister polynomial.
It looks like this:
A + B*(y_component_1 – y_component_2) + C*(y_component_1 – y_component_2)^2 + D*(y_component_1 – y_component_2)^3
The result of this eqution is to multiplite on the product of concentrations y_component_1* y_component_2* y_component_3.
The pattern of complicated section is:

/ compicated
<component_1> <component_2> <component_3> A B C D

The last of mjor sections is ## Addparam
For this moment in includes only one parameter Si g_alpha 111288.7
This prameter means amendment of ustenite (g) Gibbs energy in equlibrium with ferrite (alpha) on Si concentration.
The pattern of this section is:
<enement name> <target phse marker> <marker of a pqhase in equlibrium with the target phse> <value>

This file like others ends with # end which is a marker of the end of information part of the file. All text after # end will not be read.

input_J_alpha.db
This file includes parameters that discribe nucleation and growth of ferrite grains during austenite trsrsformation.
The sections of the file are:

# Param_C
# Aust_latice_param_coef
# Param_q
# Param_sigma
# Qsd_parametres
# Deform_param

Before the name of each section there is # symbol.
Section Param_C includes includes pre-exponential factors for ferrite nucleation process modes. There are pairs of values in each row. The first value is the number of mode and the second one is the factor's value. The modes numbers mean:
1 - nucleation at austenite grains vertices
2 - nucleation at austenite on edges
3 - inner grain nucleation
4 - reserved for some other mode that could be provided in future

Section Aust_latice_param_coef includes parameters for dependance of austenite lattice parameter from temperature (T) and carbon content (C).
The function for austenite lattice parameter (a) is the next:
a = intercept + C * [C, %] + T * [T, K] result is in nanometers.

In section # Paramq is a surface energy correction factor. The correction performs for the mode of process and for chemecl composition of austenite.
Unfortunately, the only influence of Mn and Mo is known for now. I would be pleased if you findout and add thece factors.
Numbers in q_intercept means numbers of modes like it was Param_C includes sectiom.

Section # Param_sigma includes values of surface energy (interface energy on a austetite/ferrite boundary). This parameters are to cchange if four ar3

Qsd_parametres section contains parameters for self diffusion activation energy calculation and its dependance of austenite chemical composition.
The function looks like this:
Q_SD = Qsd_intercept + Qsd_exp_coef*(1 - exp(Qsd_exp_index*[C, %])) + sum(element_coef * [element, %]^element_index)
In the subsection Qsdelemparametreslist each first value in the pair ffter element marker is elementcoef and each second is elementindex.

Section # Deformparam contents parameters that describe influence of austenite predeformation on ferrite nucleation.

input_diffusion.db
This file contents diffusion parameters in ferrite and austenite.
Theor of deffusion coefficient calculation for alloted austenite used in the model was developed dy A. Vasilyev.
See details here

input_J_T.db
This file contains parameters specific for pearlite transformation and cementite carbide creation.

input_J_Bainite.db
This file is devoteed to bainite transformation parameters.
First numbers in groups # Param_C, # Param_k and # Overcooling_param are numbers of bainite elements nucleation modes.
The modes are:
1 - on austenite / austenite bounders
2 - on austenite / ferrite bounders
3 - subgrain and innergrain nucleation
4 - nucleation on existing bainite elements
5 - reserved
Param_C is a preexponential factor of kinetic equation.
Param_k are correction factors of the Gibbs energy of transformation assuming not completely diffusion nature of bainite transformation.
Overcooling_param are factor and index parameters for the second exponent devoted to overcooling dependance. Overcooling is counted below the temperature lower which a bainite nucleation can occurs.

# Aust_latice_param_coef section is the same as in file for ferrite nucleation. It represents depandance parameters of lattice parameter of austenite from temperature and carbon content.

# QB_parametres section are factors of dependance of energy of bainite transformation from chemical composition of austenite.

# Deform_param if a factor of incluence of deformation on bainite transformation.

input_deform.db
This file contains paraneters of deformation influence on ferrite transformation.
Numbers in sections # Param_k_ksi and # Param_k_e are: first number of mode of ferrite mucleation, second is the parameter value.

input_empirical.db
This file contains empirical parameters that are used to calculate first approach of critical points and equilibrium concentrations of carbon in phases by empirical formulas.