Questions tagged [amorphous-materials]

For questions about modeling aperiodic bulk structures

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Why I am seeing opposing trend in the partial PDF when compared to Total PDF?

I am working with x$M_2O$-(1-x)$SiO_2$ binary glass having two different fractions of modifier (x=0.2 and 0.4). Glass with a 40% modifier has a higher density than glass with a 20% modifier. The ...
11 votes
0 answers

How to define a chemical bond computationally?

I'm working with an amorphous system. With oxygen, my system has both covalent and ionic bond forming cations. I utilise the Wannier centre approach to define a covalent bond, and my theory is that if ...
8 votes
1 answer

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: ...
12 votes
0 answers

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

I want to build amorphous $\ce{Al_2O_3}$ with the AIMD (ab initio molecular dynamics) method implemented in VASP. I'm thinking of this process in three steps: Build initial supercell Melt Quench I ...
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9 votes
3 answers

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 ...
10 votes
1 answer

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?
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17 votes
2 answers

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 ...
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