Bulk Modulus B (GPa) Max 如何计算
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
C11C12C13 0C15 0
C12C22C23 0C25 0
C13C23C33 0C35 0
0 0 0C44 0C46
C15C25C35 0C55 0
0 0 0C46 0C66
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:
Marmier A, Comput. Phys. Commun. 181, 2102–2115 (2010)
Gaillac R, J. Phys. Condens. Matter 28, 275201 (2016)
参考文献J. Phys.: Condens. Matter 28 (2016) 275201和Computer Physics Communications 181 (2010) 2102。 vaspkit 发表于 2023-4-29 17:30
参考文献J. Phys.: Condens. Matter 28 (2016) 275201和Computer Physics Communications 181 (2010) 2102 ...
感谢，我看到了，论文里面的杨氏模量，剪切模量和泊松比可以通过旋转弹性矩阵获取，但是体积模量，我只看到了三种VRH的平均值。这个体积模量也可以旋转吗？
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