Questions tagged [elasticity]
Questions about elasticity of materials.
11
questions
4
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1
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93
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Elastic constants calculation
I am doing elastic calculations using VASP code in which
OUTCAR contains four different elastic moduli: ELASTIC MODULI , ...
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2
votes
0
answers
45
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study of elastic properties under pressure using VASP
I want to replicate this paper, but somehow I cannot get the same results, most important as shown in table 2. Can anyone help me with this?
I have attached the INCAR file. If any correction is needed,...
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4
votes
1
answer
106
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Elastic constant calculation
I want to calculate elastic constants with VASP "by hand" (not by, e.g., DFPT) as I have a big structure (64 atoms). For this, I am making tests on $\ce{Si}$ at the moment.
So, I have done ...
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3
votes
1
answer
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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? ...
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6
votes
1
answer
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What is the difference between elastic and mechanical properties of materials?
I have seen many articles[1] that write in the title "mechanical properties of ...", but in the subsections of the paper, they write "elastic properties" and discuss elastic ...
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4
votes
1
answer
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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 ...
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6
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0
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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%...
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9
votes
1
answer
469
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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, ...
- 191
5
votes
1
answer
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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 ...
11
votes
1
answer
141
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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 (...
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8
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1
answer
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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 ...
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