Introduction of precipitates into the initial state of the simulation
 
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howtosimulate:precipitation:initial_precipitates [2019/09/18 15:29] – [Selection of initial state condition] pwarczokhowtosimulate:precipitation:initial_precipitates [2020/12/16 13:52] (current) – [Type in the required values] pwarczok
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 There are 2 points that are to be considered in this kind of simulation: There are 2 points that are to be considered in this kind of simulation:
  
-  * Definition of size distribution of the initial precipitates+  * Definition of size distribution for the initial precipitates
   * Selection of initial state condition   * Selection of initial state condition
  
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 ===== Definition of size distribution of the initial precipitates ===== ===== Definition of size distribution of the initial precipitates =====
  
-MatCalc treats the precipitates as objects consisting of size classes, where each of the size class is characterized with the radius, number density and chemical composition (expressed with the site fractions for each sublattice). The set of this parameters is referred to as precipitate size distributions. The size distribution of the precipitates in the initial state needs to be defined by the user. Once a precipitate phase representing this phase is created and the number of size classes is set (by default 25 size classes are used), the definition of precipitate size distribution can be performed in **“Phase status”** window -> **“Precipitate”** tab, by clicking on **“Edit precipitate distribution”** (once the relevant precipitate phase is selected). \\+MatCalc treats the precipitates as objects consisting of size classes, where each size class is characterized with the radius, number density and chemical composition (expressed with the site fractions for each sublattice). The set of these parameters is referred to as __precipitate size distribution__. The size distribution of the precipitates in the initial state needs to be defined by the user. Once a precipitate phase representing the phase in question is created and the number of size classes is set (by default 25 size classes are used), the definition of precipitate size distribution can be performed in **“Phase status”** window -> **“Precipitate”** tab, by clicking on **“Edit precipitate distribution”** (once the relevant precipitate phase is selected). \\
  
-{{:howtosimulate:precipitation:img:edit_precipitate_distribution_1_6021003.png?650| Edit precipitate distribution button}}\\ +{{:howtosimulate:precipitation:img:edit_precipitate_distribution_1_6021003.png| Edit precipitate distribution button}}\\ 
  
 A new window **“Edit…”** appears which consist of a table and has some buttons and text boxes located on the right side. The number of table rows corresponds to the number of size classes used for this precipitate phase. The column headers describe the parameters, the values of which are stored for each size class. The radius and the number are placed in the first and second column accordingly. Next columns describe the site fractions of elements on the sublattices, as specified by the sublattice description used for this phase, eg. //“yx_TI(0)”// describes the site fraction of titanium on sublattice “0”. Initially, the table cells are empty – the precipitate is not present in the microstructure. It is necessary to fill these cells with the relevant information for the precipitates that are to be present in the initial state of the simulation. A new window **“Edit…”** appears which consist of a table and has some buttons and text boxes located on the right side. The number of table rows corresponds to the number of size classes used for this precipitate phase. The column headers describe the parameters, the values of which are stored for each size class. The radius and the number are placed in the first and second column accordingly. Next columns describe the site fractions of elements on the sublattices, as specified by the sublattice description used for this phase, eg. //“yx_TI(0)”// describes the site fraction of titanium on sublattice “0”. Initially, the table cells are empty – the precipitate is not present in the microstructure. It is necessary to fill these cells with the relevant information for the precipitates that are to be present in the initial state of the simulation.
  
-{{:howtosimulate:precipitation:img:edit_precipitate_distribution_2_6021003.png?650| Edit precipitate distribution table}}\\+{{:howtosimulate:precipitation:img:edit_precipitate_distribution_2_6021003.png| Edit precipitate distribution table}}\\
  
 There are 3 ways to define the precipitate size distributions: There are 3 ways to define the precipitate size distributions:
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 ==== Type in the required values ==== ==== Type in the required values ====
  
-The values for radius, number density and relevant site fractions for each size class can be simply type in by the user. Using this straightforward method, one has to keep in mind that the radius values are to be expressed in meters and the number density values are to be relevant for a cubic meter of the system. Moreover, the sum of the site fractions at the given sublattice needs to equal the stoichiometric contribution of this sublattice. +The values for radius, number density and relevant site fractions for each size class can be simply typed (or "copy-pasted") in by the user. Using this straightforward method, one has to keep in mind that the radius values are to be expressed in meters and the number density values are to be relevant for a cubic meter of the system. Moreover, the sum of the site fractions at the given sublattice needs to equal the stoichiometric contribution of this sublattice. 
  
 Example: M23C6 carbide is described in mc_fe.tdb database with 3 sublattices with the stoichiometric ratio of 20:3:6. Hence: Example: M23C6 carbide is described in mc_fe.tdb database with 3 sublattices with the stoichiometric ratio of 20:3:6. Hence:
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 In order to read the size distribution data from a file, klick on **"Read"** button and select the relevant data. In order to read the size distribution data from a file, klick on **"Read"** button and select the relevant data.
  
-{{:howtosimulate:precipitation:img:read_precipitate_distribution_6021003.png?650| Read precipitate distribution from file}}+{{:howtosimulate:precipitation:img:read_precipitate_distribution_6021003.png| Read precipitate distribution from file}}
  
 ==== Generate the required values ==== ==== Generate the required values ====
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   - In the **“Input…”** window type in the phase fraction value and click on **“OK”** button   - In the **“Input…”** window type in the phase fraction value and click on **“OK”** button
  
-{{:howtosimulate:precipitation:img:set_phase_fraction_1_6021003.png?650| Set phase fraction button}}\\+{{:howtosimulate:precipitation:img:set_phase_fraction_1_6021003.png| Set phase fraction button}}\\
  
 {{ :howtosimulate:precipitation:img:set_phase_fraction_2_6021003.png | Set phase fraction window}}\\ {{ :howtosimulate:precipitation:img:set_phase_fraction_2_6021003.png | Set phase fraction window}}\\
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 Other parameters are to be set in the **“Edit…”** window. Afterwards, click on **“Generate”** button. The relevant values will be introduced into the table cells. Note that the provided information allows to calculate the number density for each individual size class. On the other side, the chemical composition of each size class is identical and equal to the one of the parent equilibrium phase.   Other parameters are to be set in the **“Edit…”** window. Afterwards, click on **“Generate”** button. The relevant values will be introduced into the table cells. Note that the provided information allows to calculate the number density for each individual size class. On the other side, the chemical composition of each size class is identical and equal to the one of the parent equilibrium phase.  
  
-{{:howtosimulate:precipitation:img:generate_precipitate_distribution_6021003.png?650| Generate precipitate distribution}}+{{:howtosimulate:precipitation:img:generate_precipitate_distribution_6021003.png| Generate precipitate distribution}}
  
 ===== Selection of initial state condition ===== ===== Selection of initial state condition =====
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 {{:howtosimulate:precipitation:img:starting_conditions_kinetics_6021003.png| Starting conditions for kinetic simulation}}\\ {{:howtosimulate:precipitation:img:starting_conditions_kinetics_6021003.png| Starting conditions for kinetic simulation}}\\
  
-In principle, the default option of resetting the precipitates precludes the usage precipitates in the initial state. One possibility is to switch it to **“no action”** which just takes the current MatCalc state as the initial state for the upcoming simulation. However, it works only for the very first calculation, as every consecutive simulation starts with the final state of the previous simulation. In other words, the introduced size distribution is lost after the first simulation with this option selected.+In principle, the default option of resetting the precipitates precludes the usage precipitates in the initial state. One possibility is to switch it to **“no action”** which just takes the current MatCalc state as the initial state for the upcoming simulation. However, it works only for the very first calculation, as every consecutive simulation starts with the final state of the previous one. In other words, the introduced size distribution is lost after the first simulation with this option selected.
  
-A recommended course of action is to create a calculation state after the size distribution are introduced. This calculation state can be used next as the starting condition for the all the simulations (as long as this calculation state will not be overwritten by the user).+A recommended course of action is to create a calculation state right after the size distribution are introduced. This calculation state can be used next as the starting condition for the all the simulations (as long as this calculation state will not be overwritten by the user).
  
  
howtosimulate/precipitation/initial_precipitates.1568813341.txt.gz · Last modified: 2019/09/18 15:29 by pwarczok
 
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