Author Topic: DXA Analysis in MgO  (Read 60 times)

bjcowen

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DXA Analysis in MgO
« on: May 24, 2018, 10:59:15 PM »
Hello:

I have a few questions regarding the DXA analysis in OVITO. I want to perform this analysis on MgO, which is not so simple.
If I delete all Mg atoms, I can perform DXA on the FCC Oxygen sublattice, correct?

Can the DXA analysis find dislocations on the MgO lattice, or is it restricted just to each FCC sublattice?

Thanks
« Last Edit: May 24, 2018, 11:17:18 PM by bjcowen »

Alexander Stukowski

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Re: DXA Analysis in MgO
« Reply #1 on: May 25, 2018, 04:44:06 PM »
Hi,

MgO has a rocksalt structure if I'm not mistaken. No, this type of lattice structure (like any other simple cubic structure) is currently no support by the DXA implementation in OVITO. In a compound like MgO, the preferred workaround, as you mentioned already, is to perform the analysis on a sub-lattice formed by one atomic species.

For that, you don't have to actually delete the atoms belonging to other sub-lattices. It's enough to first select the atoms from one sub-lattice, and then activate the "Use only selected particles" option of the DXA modifier, which has been introduced in the most recent version of OVITO.

-Alex

bjcowen

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Re: DXA Analysis in MgO
« Reply #2 on: May 28, 2018, 06:08:52 AM »
Ah ok thanks for the help!