Questions tagged [elastic-constants]
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6
questions
2
votes
0answers
20 views
Rule of Mixtures calculation
I do not understand a part from rule of mixtures.Particularly between upper bound elastic modulus and lower bound elastic modulus calculations I seriously do not understand what value to choose based ...
5
votes
1answer
44 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
67 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 ...
8
votes
0answers
69 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 (...
9
votes
2answers
150 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
180 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 ...
