Author Topic: Elastic Constants at higher Temperature  (Read 1374 times)

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Offline Habib

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Elastic Constants at higher Temperature
« on: June 26, 2024, 14:44 »
Hi there,

I'm currently working on simulating the Elastic Constants of TiN, as attached, at various temperatures ranging from 0 K to 1500 K. DFT simulations allow us to calculate these constants only at 0 K. There are several approximations available to estimate the Elastic Constants at elevated temperatures https://doi.org/10.1016/j.tsf.2021.138872. I am using QuantumATK Q-2019.12. Could you please provide guidance, scripts, or options within QuantumATK that could assist me in simulating the Elastic Constants of crystal materials at different temperatures?

Elastic constants of TiN unit cell at 0K
+------------------------------------------------------------------------------+
| Elastic Constants in GPa                                                     |
+------------------------------------------------------------------------------+
|   523.42     136.72     136.72       0.00       0.00       0.00              |
|              523.42     136.72       0.00       0.00       0.00              |
|                         523.42       0.00       0.00       0.00              |
|                                    138.84       0.00       0.00              |
|                                               138.84       0.00              |
|                                                          138.84              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Material properties calculated from the elastic constants:                   |
+------------------------------------------------------------------------------+
| Moduli in units of GPa:                                                      |
+------------------------------------------------------------------------------+
|                 Reuss     Voigt     Hill                                     |
+------------------------------------------------------------------------------+
| Bulk modulus:   265.6166  265.6166  265.6166                                 |
| Shear modulus:  156.4882  160.6448  158.5665                                 |
+------------------------------------------------------------------------------+
|                     X         Y         Z                                    |
| Young's modulus:   466.7859  466.7859  466.7859                              |
+------------------------------------------------------------------------------+
|                     XY        XZ         YZ                                  |
| Poisson ratios:      0.2071    0.2071    0.2071                              |
|                     YX        ZX         ZY                                  |
|                      0.2071    0.2071    0.2071                              |
+------------------------------------------------------------------------------+




Offline Habib

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Re: Elastic Constants at higher Temperature
« Reply #1 on: July 5, 2024, 13:25 »
Hi There,

Still waiting for the reply