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如何计算Bulk Modulus B (GPa) Max ？我发现这个值很高，比较感兴趣，但是没有找到如何计算？也欢迎和各位讨论一下这个值的意义
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------------>>
-->> (01) Reading Elastic-Tensor From OUTCAR File...
+-------------------------- Summary ----------------------------+
-->> (02) Reading Structure from POSCAR File...
Crystal Class: 2
Space Group: C2
Crystal System: Monoclinic
Including Point group classes: m, 2, 2/m
There are 13 independent elastic constants
C11 C12 C13 0 C15 0
C12 C22 C23 0 C25 0
C13 C23 C33 0 C35 0
0 0 0 C44 0 C46
C15 C25 C35 0 C55 0
0 0 0 C46 0 C66
Stiffness Tensor C_ij (in GPa):
300.925 74.573 182.429 0.006 175.356 -0.009
74.573 1014.795 125.965 0.016 6.628 -0.005
182.429 125.965 645.639 0.019 204.122 -0.006
0.006 0.016 0.019 294.846 0.002 115.542
175.356 6.628 204.122 0.002 234.049 0.001
-0.009 -0.005 -0.006 115.542 0.001 229.176
Compliance Tensor S_ij (in GPa^{-1}):
0.006106 -0.000385 -0.000286 -0.000000 -0.004314 0.000000
-0.000385 0.001041 -0.000243 -0.000000 0.000471 0.000000
-0.000286 -0.000243 0.002219 -0.000000 -0.001714 0.000000
-0.000000 -0.000000 -0.000000 0.004227 0.000000 -0.002131
-0.004314 0.000471 -0.001714 0.000000 0.008986 -0.000000
0.000000 0.000000 0.000000 -0.002131 -0.000000 0.005438
Anisotropic mechanical properties of bulk singlecrystal:
+---------------------------------------------------------------+
| Mechanical Properties | Min | Max | Anisotropy|
|---------------------------------------------------------------|
| Bulk Modulus B (GPa) | 48.219 | 1546.861 | 32.080 |
| Young's Modulus E (GPa) | 119.407 | 959.763 | 8.038 |
| Shear Modulus G (GPa) | 86.636 | 439.767 | 5.076 |
| Poisson's Ratio v | -0.144 | 0.756 | -5.230 |
| Linear compressibility | 0.215 | 6.913 | 32.080 |
+---------------------------------------------------------------+
Linear compressibility beta is in unit of TPa^-1
References:
[1] Marmier A, Comput. Phys. Commun. 181, 2102–2115 (2010)
[2] Gaillac R, J. Phys. Condens. Matter 28, 275201 (2016)
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发表于 2023-4-29 10:31:18
发表于 2023-4-29 17:30:06
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