Questions tagged [amorphous-materials]

For questions about modeling aperiodic bulk structures

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6 votes
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Are all molecules under the same peak in g(r) always found in the same solvation shell?

For a liquid, the peaks in $g(r)$ are typically associated with the solvation shells: nearest neighbors, next-nearest neighbors, and so on. However, the $g(r)$ is averaging over many configurations, ...
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6 votes
1 answer

Software for Molecular Dynamics in Material Science

I would like to know available software that can do Molecular Dynamics (MD) simulations for any type of system, specifically inorganic and organic ones. The must cited MD packages (GROMACS, AMBER, ...
Camps's user avatar
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2 votes
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Why I am seeing opposing trend in the partial PDF (pair distribution function) when compared to Total PDF? [closed]

I am working with x$\ce{M_2O}$-(1-x)$\ce{SiO_2}$ 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. ...
Raghvender's user avatar
11 votes
0 answers

How to define a chemical bond computationally? [closed]

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 ...
Raghvender's user avatar
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: ...
cp2kuser's user avatar
13 votes
0 answers

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

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 ...
Jack's user avatar
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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 ...
SaiSmaran S B PES1201701189PES's user avatar
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 ...
Tyberius's user avatar
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