Questions tagged [amorphous-materials]

For questions about modeling aperiodic bulk structures

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8
votes
1answer
83 views

Failure of CP2K density functional software to converge for a 64 Si atom amorphous structure

The structure was created using Stillinger Weber with LAMMPS. The command I used was the following: ...
7
votes
0answers
119 views

How to build amorphous Al2O3 using the AIMD method implemented in VASP?

I want to build amorphous Al$_2$O$_3$ with the AIMD (ab-initio molecular dynamics) method implemented in VASP. I know that two procedures should be taken into account, namely 1st: melt 2nd: quench ...
9
votes
3answers
89 views

Which non-commercial softwares can be used to model amorphous carbon?

I have a fair idea of generating and modeling crystalline materials but what non commercial software programs can be used to model amorphous carbon of a specific dimension, say a $6\times6\times6$ Å ...
9
votes
1answer
131 views

How can I calculate the Poisson ratio of an amorphous material with LAMMPS?

I noticed that we can calculate the Poisson ratio of a crystalline metals with LAMMPS. I wonder if we can use that example for a metallic glass! If no, is there any other way, with another software?
17
votes
2answers
109 views

What approaches are employed to treat amorphous materials?

A lot of materials electronic structure research focuses on periodic structures like polymers, nanotubes/sheets, Metal Organic Frameworks (MOFs) and crystals, which makes them amenable to PBC ...