Questions tagged [elasticity]
Questions about elasticity of materials.
11
questions
3
votes
1answer
67 views
How to do a proper relaxation of the multicomponent structure?
I have a beta Ti (Space Group 229) structure with 16 atoms, I prepared 15 disordered TiNb structures with 5 atoms of Nb. I did it using VASPKIT. However, before the ...
6
votes
0answers
75 views
How to optimize the geometry of beta PHB in VASP?
I would like to calculate the elastic constants of beta PHB. From this paper. I know that it has P3221 space group. The beta PHB has upward and downward chains, which exist at one lattice site with 50%...
9
votes
1answer
181 views
Why VASP calculates the elastic constant for another trigonal space group?
Please, help me to understand the problem. I calculated the elastic constants for the beta PHB (Space group P3221 (154)), it has to show the reduced elastic constant matrix (six), however, ...
5
votes
1answer
49 views
elastic constants transformation/basis change P21/a -> P21/n
I just calculated the stiffness tensor for a given material (a monoclinic molecular crystal)
using molecular simulation. When trying to compare my results to published experimental results
I found ...
10
votes
1answer
108 views
Temperature effect on elastic constant using VASP
I want to incorporate the temperature effect on elastic constant (EC) of a system using VASP.
From literature, there are two ways which can be used to get the temperature effect on EC i) ab initio ...
11
votes
1answer
125 views
How can we make a mechanically unstable cubic system, stable
I have to calculate the elastic constants of a Cubic system using a Density functional theory-based software. A cubic system will be mechanically stable if it satisfies the Born-stability condition (...
8
votes
1answer
682 views
How to use the ev.x tool in Quantum ESPRESSO?
The requirement I have is to calculate the bulk modulus from the energy values at certain volumes obtained via DFT calculations. Can you provide the instructions to use the ev.x tool in the Quantum ...
9
votes
2answers
243 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 ...
8
votes
1answer
252 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 ...
