Questions tagged [elasticity]
Questions about elasticity of materials.
5
questions
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 ...
- 706
9
votes
2
answers
491
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 ...
- 14.9k
7
votes
1
answer
143
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 $...
- 400
4
votes
0
answers
58
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 ...
- 71
3
votes
1
answer
387
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? ...
- 5,683