Hello everyone,
I am trying to simulate Ag diffusion through glassy amorphous materials. I have simulated a glass structure using melt-quench technique in VASP (AIMD). After the melt-quench once I have the glass structure, I am trying to add a layer of metallic silver on top of the glass layer in order to simulate Ag diffusing through the glass using AIMD.
I have two questions:
1. How can I create the initial structure of Ag layer on top of the exisiting glass layer? Probably using Vesta for structure creation.
2. Can AIMD simulation be used to simulate interfacial transport at a elevated temperature?
To build structure...structure two system separately...Then copy and paste above one layer.
Regarding simulation....In AIMD method...Probably temperature is added in terms of entropy...So, it is better... compare it with classical dynamics.
Joydeep Munshi
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