Difference between revisions of "Electronic stopping"
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| − | <code>electronic_stopping</code> sets the option for doing a radiation cascade simulation where the electronic stopping will be taken into account | + | <code>electronic_stopping</code> sets the option for doing a radiation cascade simulation where the electronic stopping will be taken into account and electronic energy loss will be calculated. The force equation is modified by a friction-like term which is given as follows: |
| + | <math>\mathbf{F}_I = -\mathbf{\nabla}_IU - S_e\frac{\mathbf{v}_I}{v_I}</math>. | ||
| − | <code>eel_cut</code>, <code>eel_freq_out</code>, <code>estop_filename</code> | + | The electronic stopping powers <math>S_e</math> are provided through an input data file, see related keyword <code>[[estop_filename]]</code>. |
| + | This is typically invoked while simulating collision cascades of atoms. There are a few input keywords for which typically inputs need to be provided if this calculation is invoked. These are as follows: | ||
| + | |||
| + | <code>eel_cut</code>, <code>eel_freq_out</code>, <code>estop_filename</code>, <code>eel_E_prev_time</code>, <code>eel_md_prev_time</code>, <code>eel_md_last_step</code> | ||
=== Summary === | === Summary === | ||
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| <code>.true.</code> or <code>.false.</code> | | <code>.true.</code> or <code>.false.</code> | ||
| <code>.false.</code> | | <code>.false.</code> | ||
| − | | <code>[[eel_cut]]</code>, <code>[[eel_freq_out]]</code>, <code>[[estop_filename]]</code> | + | | <code>[[eel_groupID]]</code>, <code>[[eel_cut]]</code>, <code>[[eel_freq_out]]</code>, <code>[[estop_filename]]</code>, <code>[[eel_E_prev_time]]</code>, <code>[[eel_md_prev_time]]</code>, <code>[[eel_md_last_step]]</code> |
| + | |||
| Required functionality for simulating collision cascades | | Required functionality for simulating collision cascades | ||
|} | |} | ||
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electronic_stopping = .true. | electronic_stopping = .true. | ||
| + | eel_groupID = all ! Must mention if it acts for a specific group of atoms; 'all' is default and need not be mentioned. | ||
eel_cut = 1.0 ! in eV | eel_cut = 1.0 ! in eV | ||
eel_freq_out = 10 | eel_freq_out = 10 | ||
estop_filename = 'stopping-data-file' | estop_filename = 'stopping-data-file' | ||
Latest revision as of 10:29, 29 March 2024
electronic_stopping sets the option for doing a radiation cascade simulation where the electronic stopping will be taken into account and electronic energy loss will be calculated. The force equation is modified by a friction-like term which is given as follows:
[math]\displaystyle{ \mathbf{F}_I = -\mathbf{\nabla}_IU - S_e\frac{\mathbf{v}_I}{v_I} }[/math].
The electronic stopping powers [math]\displaystyle{ S_e }[/math] are provided through an input data file, see related keyword estop_filename.
This is typically invoked while simulating collision cascades of atoms. There are a few input keywords for which typically inputs need to be provided if this calculation is invoked. These are as follows:
eel_cut, eel_freq_out, estop_filename, eel_E_prev_time, eel_md_prev_time, eel_md_last_step
Summary
| Required/optional | Type | Accepted values | Default | See also | Remarks |
|---|---|---|---|---|---|
| Optional | Boolean | .true. or .false.
|
.false.
|
eel_groupID, eel_cut, eel_freq_out, estop_filename, eel_E_prev_time, eel_md_prev_time, eel_md_last_step
|
Required functionality for simulating collision cascades |
Example
electronic_stopping = .true. eel_groupID = all ! Must mention if it acts for a specific group of atoms; 'all' is default and need not be mentioned. eel_cut = 1.0 ! in eV eel_freq_out = 10 estop_filename = 'stopping-data-file'
