QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sunnyvale on March 2, 2016, 18:50

Title: Embedding in Amorphous Structures
Post by: Sunnyvale on March 2, 2016, 18:50

Hello,
     I was able to follow the tutorial on generating amorphous structures from cristobalite. I would like now to embed some particles into the material, particularly Ag, and vary the concentration of those particles. If anyone has any suggestions, I would really appreciate it.
Thanks!

Title: Re: Embedding in Amorphous Structures
Post by: Jess Wellendorff on March 3, 2016, 08:25

One approach would be to use the Substitutional Alloy Builder, see attached PNG. Highlight the amorphous SiO2 that you created, the open the Builders > Substitutional Alloy tool, and select "Ag" for the substituted element and select a concentration. Note that this substitutes random elements in the oxide with Ag atoms, instead of embedding them. However, this should not change the stochiometry of the SiO2 significantly, provided the system is large enough and Ag concentrations small enough.

Title: Re: Embedding in Amorphous Structures
Post by: Sunnyvale on March 3, 2016, 10:44

Thanks a lot!

Title: Re: Embedding in Amorphous Structures
Post by: Jess Wellendorff on March 3, 2016, 11:30

attached missing image.