Questions tagged [physical-properties-of-materials]

Questions about modeling or theoretical/computational values for physical properties of materials such as ductility, Young's modulus, malleability, conductivity, specific heat capacity, density, etc.

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12 votes
1 answer

Selection of appropriate Langevin damping parameter for MD of solid metal

I am performing an MD simulation involving solid metal. The system is in the NVT ensemble, and I am using the Langevin thermostat (fix Langevin in LAMMPS) to enforce this. I have previously used the ...
anneb101's user avatar
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8 votes
1 answer

How to calculate the volumetric energy density of a molecule?

I am trying to store hydrogen in a hydrocarbon. The example can be taken as cyclohexane ($\ce{C6H12}$) which is in a hydrogen-rich state. Its hydrogen-lean state is Benzene. I want to calculate the ...
astha's user avatar
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20 votes
3 answers

Are there dashboards displaying experimental properties of molecular materials?

A dataset is generally a collection of data. A database is an organized collection of data, allowing different kinds of queries. A dashboard is a graphical user interface that is employed to make ...
agaitaarino's user avatar
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13 votes
1 answer

Has a form of diamond with certain properties ever been theorized?

The following is what a Penrose tiling looks like: I know the verticies of a dodecahedron can be grouped into 5 groups each of which are the verticies of a tetrahedron. So I thought of the idea that ...
Timothy's user avatar
  • 479
12 votes
1 answer

How can one computationally determine the flammability of a molecular system?

I can imagine one aspect of flammability (the ability of a substance to ignite on fire) to include calculating the kinetics and thermodynamics of the reaction of the system with oxygen. This is not ...
BernhardWebstudio's user avatar
10 votes
2 answers

Why are my publications getting accepted without much review from some journals, but getting rejected by the journal Computational Materials Science?

My field of research is computational materials science/mechanics. My work is on the "numerical modeling of shot peening process". This is a typical publication in my field. My work is not ...
johdep's user avatar
  • 111
7 votes
1 answer

Can replacing some of the atoms in a covalent network with that of the element one atomic number higher make it nonstick? [closed]

I originally made the title the question I had that is a more suitable question but then it ended up too long. I had the idea that if you replace some of the atoms in a covalent network with the atom ...
Timothy's user avatar
  • 479
5 votes
1 answer

Examples of anti-symmetric rank-3/4 tensors?

The anti-symmetric rank-3 and rank-4 tensors hold the following properties: \begin{align} \sigma_{mnk} &=-\sigma_{nmk} \\ \sigma_{mnkp} &=-\sigma_{nmkp} \end{align} Note I'm using ...
Jack's user avatar
  • 15.1k
4 votes
0 answers

Explicit calculation of Poisson's ratio using energies from a potential energy surface [closed]

I would like to calculate the above quantities for a given unit cell (or supercell) with arbitrary symmetry. Specifically, I am trying to use a machine-learned interatomic potential (MLIP), and since ...
xlr's user avatar
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1 vote
0 answers

How ductile is C60? [closed]

According to a web page I can no longer find, some brittle materials such as glass have a very high theoretical strength but they tend to have surface cracks which magnify tension at the tip greatly ...
Timothy's user avatar
  • 479
-4 votes
1 answer

Has there been research on improving the strength of graphene-based materials?

I read that brittle materials tend to have an observed strength much less than its theoretical strength because they tend to have surface cracks and whatever tension is applied gets greatly magnified ...
Timothy's user avatar
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