In the cubic structure, there are mainly 3 elastic constants including C11, C11, and C44. Now, in my simulation, the value of C11 is becoming very high due to applying pressure. So far, in the simulations I've done, it's reached around 570 GPa. If more pressure is induced, it could increase further. My question is, is this increase normal?
When pressure is applied to a material, it experiences stress and tends to deform. The elastic constants determine how much deformation occurs. If the pressure is increased, the stress on the material also increases, which can lead to an increase in the elastic constants. This is because the material is trying to resist the deformation caused by the increased pressure.
The value of C11 reaching 570 GPa in your simulation indicates a high resistance to deformation along the crystallographic axes. Whether this increase is normal or not depends on the specific material and the conditions under which the pressure is applied. Some materials have higher elastic constants than others, and the elastic constants can also vary with temperature and other environmental factors.
To determine if the increase in C11 in your simulation is normal, it would be helpful to compare your results with experimental data for the same material under similar conditions. If your results are consistent with the experimental data, then the increase in C11 is likely normal. If not, there may be an issue with the simulation.
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