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Topics - bahmanpbamp

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1
Support Forum / Tio2 mechanical analysis
« on: July 01, 2019, 06:28:32 PM »
Dear OVITO experts,

I am studying deformation in tio2 nanopartiles(anatase). I am using the "atomic strain fields" and "coordination number" for typical analyzing the deformation mechanism. I am also looking for a method which could show dislocations and or stacking fault as well. However, it seems that DXA is not available for thetragonal materials ! Did I right understood? So any comment is highly appreciated.


Yours Sincerely,
Baham

2
Support Forum / how to output number of vacancies for all simulation
« on: June 14, 2019, 03:44:54 PM »
Dear OVITO experts,

How can I output number of vacancies for each step during simulation? it seems that a pytone script is required.am i correct?

Yours,
Bahman

3
Support Forum / Affine mapping of the simulation cell
« on: June 11, 2019, 01:38:57 PM »
Dear Experts,

I am going to perform the Wigner-Seit defect analysis for a particle colliding to a substrate in Z direction as per the attached model. However, as a homogeneous deformation occurs in Z direction of the box during collision , I think I should apply the "Affine mapping of the simulation cell".   So, my question is can I apply "Affine mapping of the simulation cell" without having period boundary condition in z direction?!

The boundary conditions in the model are periodic in X,Y directions and non-periodic in Z direction.

Best regards,
Bahman

4
Support Forum / Regarding Wiegner Seit modifier
« on: June 07, 2019, 05:11:32 PM »
Dear OVITO expert(s),

In the Wigner-Seitz defect analysis explanation on OVITO website, it has been explained that in dynamic cases it is possible to eliminate the homogeneous cell deformation. But I cannot find clearly any relevant key in the modifier which apply this criteria to the modifier. I am using OVITO version 3.0.0 already.  Actually I did not clearly understand what "affine mapping of the simulation" kye in the modifier of version 3.0.0 is and I could not also find it in the documentation.

So any help is highly appreciated.


Best regards,
Bahman

5
Support Forum / homogeneous cell deformation IN OVITO 3.0.0
« on: February 01, 2019, 05:48:02 PM »
Dear Ovito experts,

I am using OVITO 3.0.0. Actually, I cannot find the  "eliminate homogeneous  cell deformation " key in this edition.

Yours Sincerely,
Bahman

6
Support Forum / color coding
« on: January 30, 2019, 09:51:52 AM »
Dear OVITO experts,

I have a question about color coding... when we define an "End Value" in color coding panel, it considered all atom with a parameter value "equal and higher" than the end value?!

Actually, when I take histogram analysis...correlation between histogram result and color coding result is confusing.

Yours Sincerely,
Bahma

7
Support Forum / strain analysis- liminate homogeneous deformation kye
« on: January 14, 2019, 04:42:04 PM »
Dear Experts,

I am really confused by atomic strain analysis modifier. I cannot understand whether should I activated" eliminate homogeneous deformation " key or not?!
why should we remove homogeneous deformation? I am modeling a particle impact in z direction to a substrate.

Sorry if the question is very stupid

Best wishes,
Bahman

 

8
Support Forum / Regarding analyzing crystal structures
« on: December 10, 2018, 05:34:54 PM »
Dear OVITO experts,

I am looking for a suitable technique for analyzing crystal structure of ceramic materials like Tio2 during deformation and fracture.

I have studies several existing techniques like  Centrosymmetric,  Bond-angle analysis,  Common-neighbor analysis,  Adaptive common-neighbor analysis, Voronoi analysis and Polyhedral template matching. According to  my studies,  it seems that PTM is the best choice with the highest accuracy for structure analysis. However, I cannot use this method too. Since, Tio2 lattice is Tetragonal and is not available between PTM template structures. I have this problem with other methods too actually!

So, any constructive comment in this regard is highly appreciated.


Yours faithfully,
Bahman




9
Support Forum / Regarding Wigner-Seitz defect analysis
« on: December 05, 2018, 11:25:39 AM »
Dear OVITO experts,

I am going to use Wigner-Seitz defect analysis modifier in 2D.  But I permanently facing with this error:

" Simulation cell is degenerate in the deformed configuration"

Actually, I have changed the  Dimensionality from default 3D to 2D but the problem sill exists. So, any helpful comment is highly appreciated.

Yours Faithfully,
Bahman

10
Support Forum / dislocation analysis
« on: September 20, 2018, 10:26:56 AM »
Dear experts,

I am going to apply dislocation analysis for a 2D fcc model. However, OVITO tells that it does not support 2D. So, can I make a trick and change the z positions of all atoms from 0 to 1?

any comment is highly appreciated.

Yours Sincerely,
Bahman

11
Support Forum / Dislocation Analysis- tetragonal
« on: September 13, 2018, 04:08:40 PM »
Dear Ovitio experts,
 
I need to apply dislocation analysis on TiO2 rutile structure. Please let me know whether I can use Tetragonal or BCC initial structure with some modifications or not.

Yours Sincerely,
Bahman

12
Support Forum / total strain
« on: August 15, 2018, 04:59:18 PM »
Dear OVITO experts,

As you know OVITO can calculate strain/atom. My question is whether OVITIO can also calculate total strain of the system for example in X or Y direction?
I mean can it take average value over all the strain/atom data and reports a value?

Yours Sincerely,
Bahman

13
Support Forum / stress analysis in OVITO
« on: July 18, 2018, 10:41:19 AM »
Dear experts,

Please let me know whether OVITO can also calculate stress per atom ? Actually,I personally do not think so! Since, we need to access to the forces!

Regards,
Baham

14
Dear experts,

I am looking for a method to analysis the structure of crystals in  2 dimensional . However, it seems that almost all of the atomic structure analysis modifiers are not active for 2 dimensional MD.

Yours,
Bahman


15
Dear OVITO experts,

As I now, in OVITO, we can only access to the Start and End Values of a property inside the "color coding" panel. Please let me know whether it is possible to have more values or not.

Yours Sincerely,
Bahman

16
Support Forum / Regarding atomic strain modification
« on: June 05, 2018, 01:11:24 PM »
Dear OVITO experts,

I am going to compute "atomic strain" by OVITO from a 2D dump file(as per attached). However I face with this error:

"Simulation cell is degenerate in the deformed configuration."

Actually, I checked the box Adjust the simulation size box in the show periodic image box. But, the result is the same!

 The reference file including initial positions of atoms has also been attached.

Any help is highly appreciated.

Yours Sincerely,
Bahman

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