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 5 : MAX_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

N_p	Type		Total Size		Size of `SIA` or `Vac.`		Size of 3^rd type		Additional Parameter		N_pr	Event		D₀	¹N_p1		¹N_p2		Event		D₀	²N_p1		²N_p2		²N_p3
N_p	PID	V	PID	V	PID	V	PID	V	PID	V	N_pr	E_ty	N_pr-1	D₀	Num.	E_a	Num.	E_a	E_ty	N_pr-1	D₀	Num.	E_a	Num.	E_a	Num.	E_a
4	1	1.0	2	1.0	3	1.0	4	0	5	1.0	5	d	2	6.0e12	0	0.013	6	0.013	t	3	6e12	1	0.38	2	0.38	3	0.38
4	1	1.0	2	1.0	3	1.0	4	0	5	1.0	5	d	2	6.0e12	1	0.013	7	0.013	t	3	6e12	1	0.38	3	0.38	4	0.38
4	1	1.0	2	1.0	3	1.0	4	0	5	1.0	5	d	2	6.0e12	2	0.013	4	0.013	t	3	6e12	1	0.38	2	0.38	4	0.38
4	1	1.0	2	1.0	3	1.0	4	0	5	1.0	5	d	2	6.0e12	3	0.013	5	0.013	t	3	6e12	1	0.38	2	0.38	3	0.38
4	1	1.0	2	2.0	3	1.0	4	0	5	1.0	5	d	2	4.24e12	3	0.013	5	0.013	t	3	6e12	1	0.38	2	0.38	3	0.38

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 He_nV₁ 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

Activated Processes*

Hardwired Features@

Types of Activated Events@

Format of the Database@

Types of Activated Events @