Skip to content

Activated Processes*

  • This is a REQUIRED file.
  • If an activated event for a defect is not found in the DB, then the simulation quits with an error message and prints out the details of the defect to the screen.
  • In KSOME, activated events types are hardwired.
  • In the present version, diffusion, emission, transformation and creation are the hardwired event types
  • Explicit activated events corresponding to a simulation should be defined by the user.
  • Any text above # (hash symbol) is considered as comments and should be always placed at the beginning of the DB. This is true for all DBs used with KSOME

Hardwired Features@

  • Parameter ID (PID) =1 and PID = 2 correspond to the type and total-size of a defect cluster
  • PID = 3 corresponds to the size of vacancy orSIA type defect in a defect cluster.
  • PID = 0 and PID = 1 always corresponds to SIA and vacancy type defects, respectively.

Example

In case of \(He_2V_3\) complex, Total-Size (PID = 2) = 5 and the size of vacancy or SIA (PID = 3) in the defect complex = 2

Types of Activated Events@

There are five types of activated events possible with KSOME

d e t n f
Diffusion Emission Transformation Creation (Activated event) Creation (From flux)

Note

  • Except for the diffusion (d) type event, execution of remaining activated events requires the use of both the activated and reaction event DBs together.
  • for the event types e, t and n, their prefactors and activation barriers are specified in the activated event DB, while their execution is defined in the reaction event DB.
  • In the case of f, rates are specified instead of prefactors and activation barriers

Format of the Database@

Below is a snap short of first 20 lines of an activated event database

# hash symbol marks the end of comment lines                                                                                                                                                                
4        5
322
4  1  1.0  2  1.0  3 1.0  5 1.0    5  d 2 6.00e12  0  0.013   6  0.013   t 3 6.00e12 2  0.380  3  0.38  4  0.38
4  1  1.0  2  1.0  3 1.0  5 2.0    5  d 2 6.00e12  1  0.013   7  0.013   t 3 6.00e12 1  0.380  3  0.38  4  0.38
4  1  1.0  2  1.0  3 1.0  5 3.0    5  d 2 6.00e12  2  0.013   4  0.013   t 3 6.00e12 1  0.380  2  0.38  4  0.38
4  1  1.0  2  1.0  3 1.0  5 4.0    5  d 2 6.00e12  3  0.013   5  0.013   t 3 6.00e12 1  0.380  2  0.38  3  0.38
4  1  1.0  2  2.0  3 2.0  5 1.0    3  d 2 4.24e12  0  0.013   6  0.013   e 1 6.00e12 1  2.133
4  1  1.0  2  2.0  3 2.0  5 2.0    3  d 2 4.24e12  1  0.013   7  0.013   e 1 6.00e12 1  2.133
4  1  1.0  2  2.0  3 2.0  5 3.0    3  d 2 4.24e12  2  0.013   4  0.013   e 1 6.00e12 1  2.133
4  1  1.0  2  2.0  3 2.0  5 4.0    3  d 2 4.24e12  3  0.013   5  0.013   e 1 6.00e12 1  2.133
4  1  1.0  2  3.0  3 3.0  5 1.0    3  d 2 3.45e12  0  0.013   6  0.013   e 1 6.00e12 1  3.033
4  1  1.0  2  3.0  3 3.0  5 2.0    3  d 2 3.45e12  1  0.013   7  0.013   e 1 6.00e12 1  3.033
4  1  1.0  2  3.0  3 3.0  5 3.0    3  d 2 3.45e12  2  0.013   4  0.013   e 1 6.00e12 1  3.033
4  1  1.0  2  3.0  3 3.0  5 4.0    3  d 2 3.45e12  3  0.013   5  0.013   e 1 6.00e12 1  3.033
4  1  3.0  2  2.0  3 1.0  4 1.0    1  e 1 6.00e12  1  4.580
4  1  3.0  2  3.0  3 1.0  4 2.0    2  e 2 6.00e12  1  3.120   2  8.31
4  1  3.0  2  3.0  3 2.0  4 1.0    2  e 2 6.00e12  1  4.580   2  1.73
4  1  3.0  2  4.0  3 1.0  4 3.0    2  e 2 6.00e12  1  3.290   2  10.23
4  1  3.0  2  4.0  3 2.0  4 2.0    2  e 2 6.00e12  1  4.860   2  3.38

# :  Marks the end of comment line
4 5MAX_DTYPES-1 and MAX_NP-1. First line after the # symbol
MAX_DTYPES is the maximum number of defect-complex types allowed in a simulation
MAX_NP is the maximum number of defect parameters IDs (pid) allowed
Note: In the above example, MAX_DTYPES = 5 and MAX_NP = 6
Important: MAX_NP ≥ MAX_DTYPES
322 :  Number of lines in the database   

Np Type Total
Size
Size of
SIA or Vac.
Size of
3rd type
Additional
Parameter
Npr EventD01Np11Np2EventD02Np12Np22Np3
PIDVPIDVPIDVPIDVPIDVEtyNpr-1Num.EaNum.EaEtyNpr-1Num.EaNum.EaNum.Ea
411.021.031.04051.05d26.0e1200.01360.013t36e1210.3820.3830.38
411.021.031.04051.05d26.0e1210.01370.013t36e1210.3830.3840.38
411.021.031.04051.05d26.0e1220.01340.013t36e1210.3820.3840.38
411.021.031.04051.05d26.0e1230.01350.013t36e1210.3820.3830.38
411.022.031.04051.05d24.24e1230.01350.013t36e1210.3820.3830.38

Assigning Minimum and Maximum Value to a Parameter

  • For any given parameter maximum and minimum can be assigned in the same line for a given parameter
  • When other parameters of a defect complex remain the same,

Example

\(4~~~ \color{brown}{1~~ 3}~~~ \color{bistre}{3~~ 1}~~~ {\color{blue}{\underbrace{4~~ 10}_{min}}}~~~ {\color{green}{\underbrace{4~~ 259}_{max}}}~~~ 1~~ \mathbf{\color{red}{e}}~ 1~~ 1e17~~ 1~~ 0\)
The above line shows the assignment of a maximum and a minimum value for PID=4 (number of He atoms) in the HenV1 defect complex (n is the number of He atoms). In this case, all clusters with 10 to 259 He atoms are all give zero activation barrier to emit an SIA (trap mutation).

Important

  • Always : Minimum first and maximum next. This is hardwired into the code.
  • KSOME will raise an error flag if it is not followed.
  • One can give maximum and minimum values for* more than one parameter* in the same line












This page was last updated on Jan. 13, 2023, 8:53 PM (PST)
Back to top