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Questions tagged [elasticity]

Questions about elasticity of materials.

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14 votes
1 answer
1k views

Is LDA better than GGA for elastic constants?

I have calculated elastic constants for Si, GaAs, and GaN using LDA and GGA in VASP. LDA is giving better results than GGA for elastic constants. Is there is a reason behind the good results by ...
sonia rani's user avatar
9 votes
2 answers
560 views

Problem related to the calculation of elastic constant with VASP5.4.4

I am using VASP5.4.4 to calculate the mechanical properties of the cubic phase SnTe. The structure can be found in the materials project website. In detail, I use the following INCAR to calculate the ...
Jack's user avatar
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7 votes
1 answer
205 views

How to calculate 2D elastic constants of boron nitride monolayers from uniaxial strains?

I am trying to calculate 2D elastic constants of a hexagonal boron nitride (hBN) monolayer. The unit cell is the primitive cell and the Cartesian coordinate is set as follows. The elastic constants $...
Patche's user avatar
  • 400
4 votes
0 answers
64 views

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
  • 71
3 votes
1 answer
535 views

How to start with the elastic properties of 2D materials using the VASP code?

I have some experience in dealing with structural, electronic, and magnetic properties of 2D materials, but I want to go further to study the elastic properties. Could you please guide me on this? ...
Chi Kou's user avatar
  • 5,833