# Tag Info

### Exploring Elastic Constants Calculation in VASP: Methods and Best Practices

Theoretical Background: Elastic constants can be calcualted in one of two approaches. First is via the stress-strain relationship, and the second is by strain-energy relationship. First approach: In ...
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Accepted

### Elastic property in Voigt, Reuss and Hill approximations

Voigt and Reuss bounds are considered as limits within which the polycrystalline elastic modulus can exist. Many other bounds have been proposed subsequently to bridge the gap between theoretical ...
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### How can I calculate the elastic properties of a unit cell and a supercell?

There is new tool called ElasTool. It is a Python-based toolkit for computing the second-order elastic constants (SOECs) and mechanical properties of crystal systems. It is designed to integrate with ...
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### Fitting of Brich-Murnaghan equation of state

If you know Julia, I have a package called EquationsOfStateOfSolids.jl that is designed to do this. It currently can fit and evaluate $E(V)$, $P(V)$, and $B(V)$ on several equations of state: ...
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### What is a good material to use in a blood vessel model?

What an interesting question! You are definitely creating a model... unfortunately 'modelling' in the context of this site means 'computer modelling'. See here for an explanation of what this site is ...
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### Fitting of Brich-Murnaghan equation of state

Here are some references from my own work: a script that reads energy-volume data from a csv file and fits a Vinet equation of state: https://github.com/flokno/tools.mlff/blob/main/mlfftools/scripts/...
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### How can I calculate the in-plane stiffness and Poissonâ€™s ratio of a graphene monolayer?

If you already have the elastic constants $C_{ij}$ (in Voigt notation), you should be able to use the following equations for the general angle-dependent in-plane Young's modulus $E(\theta)$ and ...
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### Assessing Accuracy of Elastic Constants for 2D Materials Calculated via VASP and VASPKIT

Symmetries The elastic constants tensor obtained should reflect the symmetries of the crystal structure of the material in question. This comment article can be a helpful reference. Elastic constants ...
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