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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A viscoelastic material with nonconvex memory kernel?

The title is basically my question. Viscoelastic materials are characterized by a constitutive equation between stress and strain involving a convolution integral. This integral is weighted with a ...
ALive's user avatar
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8 votes
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How to go from zero to hero in Machine Learning for materials modelling

I am interested in exploring the use of machine learning tools to accelerate molecular dynamics simulation probably by training machine learning potentials. While I have found some papers that apply ...
manuelpb's user avatar
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Recommendation for some papers on simulation of metallic metal

I want to simulate the collision between two gas giants, the inner layer of gas giant contains the layer of metallic hydrogen and a solid core, if two gas giants collide then the abrubt variation of ...
吴yuer's user avatar
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3 votes
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Are then any material property solvers (from Charge Density) available in python?

I am looking to predict properties like the Bulk Modulus, total energy, etc., all from the charge density I have as input (CHGCAR file)
Pranoy Ray's user avatar
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Calculating bulk modulus of aluminum using pymatgen and MLIP

I have an interatomic potential (CHGNet) which is interfaced with pymatgen and can output the stress on any structure. Now, I want to use pymatgen to calculate the bulk modulus for aluminum. The code ...
xlr's user avatar
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Query about NiO structure

I have one query about the NiO structure. As per the literature, NiO is a rocksalt type of structure ( NaCl type) and exhibits an antiferromagnetic ordering of type-II cubic (fcc). I considered the ...
Poonam Sharma's user avatar
2 votes
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How to Find the Huang-Rhys factor from the Intensity Vs Wavelength plot (PL plot)?

How can I find the HR factor like we calculate the Debye waller factor as - log(IZpl/Itotal), from the intensity profile of the PL spectra.
Subham's user avatar
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