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Questions tagged [elasticity]

Questions about elasticity of materials.

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3 votes
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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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3 votes
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What is convention of predefined coordination system for defining elastic constant of a specific material

I try to find the elastic constants of LiTaO3 from online databases. I did find a page that lists them https://www.roditi.com/SingleCrystal/Lithium-Tantalate/LiTaO3-Properties.html As I know, the ...
lsdragon's user avatar
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2 votes
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Stiffness constants C11

How can I accurately extract and reproduce the values of $C_{11}$ for 2D hexagonal structures with two independent in-plane constants $C_{11}$ and $C_{12}$? I've used Vaspkit to extract a value of ...
Hamza Bekk's user avatar
2 votes
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What considerations should be kept in mind to ensure accurate matching of elastic constants in VASP calculations?

What factors should be considered to ensure accurate alignment of elastic constants obtained from VASP calculations with those reported in the literature for 2D hexagonal graphene?
Farah Shehzadi's user avatar
2 votes
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how can I calculate Poisson's ratio of graphene monolayer (2D material)

How can I calculate the Poisson's ratio of graphene monolayer, where I got the in-plane stiffness along the x-axis? most of the papers use this equation ES = b1Ꜫx2 + b2Ꜫy2 + b3ꜪxꜪy to calculate the ...
ahmed hassan's user avatar
2 votes
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Is it a good idea to always read charge and orbitals if I am working on similar systems?

For example, if I am investigating of the elastic properties of a crystal by doing a lot of computations of crystals applied with small strain. Also, is it a good idea to read charge and orbitals when ...
蕭力諶's user avatar
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