# Questions tagged [elasticity]

18 questions
Filter by
Sorted by
Tagged with
69 views

### How can I calculate the in-plane stiffness and Poisson’s ratio of a graphene monolayer?

I used a 2x2x1 rectangular supercell of graphene to calculate the elastic properties (in-plane stiffness and Poisson’s ratio). The in-plane stiffness can be given by the following equation, C^2D= \...
1 vote
20 views

### 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 ...
1 vote
31 views

### why should we use rectangular supercell of graphene instead of hexagonal supercell to calculate the elastic constant (in-plane stiffness)

Most researchers use rectangular supercells instead of hexagonal supercells of graphene to calculate the mechanical properties. All of the articles are working on mechanical properties, they ...
123 views

### Elastic properties of graphene by using DFT (Quantum espresso)

I am a Ph.D. student. I am using Quantum Espresso to calculate the mechanical properties ( in-plane stiffness ) (undergo uniaxial strain). I calculated the strain energy of each applied strain. The ...
26 views

### 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 ...
125 views

321 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? ...
216 views

### What is the difference between elastic and mechanical properties of materials?

I have seen many articles that write in the title "mechanical properties of ...", but in the subsections of the paper, they write "elastic properties" and discuss elastic ...
202 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 ...
118 views

### How to optimize the geometry of beta PHB in VASP? [closed]

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%...
703 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, ...
165 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 ...