gmp007
commented
4 months ago For nanoribbons, set the dimension as 3D. A nanoribbon is a quasi-3D structure. Internally, elastool will detect and use the nanoribbon part.
Closed shahramyalameha closed 4 months ago
gmp007
commented
4 months ago For nanoribbons, set the dimension as 3D. A nanoribbon is a quasi-3D structure. Internally, elastool will detect and use the nanoribbon part.
shahramyalameha
commented
4 months ago Thank you for your answer. Using this approach, how can we report the results given in elastool.out file. All these results, such as elastic coefficients, etc., are related to a quasi-3D system.
elastool.out for BN_nanoribbon:
+-====================================================================-+
| This is a 3D Hexagonal lattice. |
| Mean Pressure = 0.06 GPa |
+----------------------------------------------------------------------+
| ------------------------------------------------------- |
| Elastic Constants and Mechanical Properties |
+----------------------------------------------------------------------+
| C11 = 773.11 GPa |
| C12 = -5.59 GPa |
| C13 = 114.13 GPa |
| C33 = 761.80 GPa |
| C44 = -7.99 GPa |
| B_v = 305.93 GPa |
| B_r = 304.50 GPa |
| G_v = 213.70 GPa |
| G_r = -20.67 GPa |
| B_vrh = 305.22 GPa |
| G_vrh = 96.51 GPa |
| Young's modulus (E) = 261.93 GPa |
| Poisson's ratio (V) = 0.36 |
| Sound velocity (V_s) = 7.00 Km/s |
| Sound velocity (V_b) = 12.46 Km/s |
| Sound velocity (V_p) = 14.85 Km/s |
| Sound velocity (V_m) = 7.88 Km/s |
| Debye temperature (T_d) = 1072.16 K |
| Kleinman’s parameter (Q) = 0.13 |
| Lame's parameter (M_1) = 240.88 N/m |
| Lame's parameter (M_2) = 96.51 N/m |
| Pugh's modulus ratio (P) = 3.16 |
| Min thermal conductivity (K_clarke) = 2.90 W/(mK) |
| Min thermal conductivity (K_cahill) = 0.31 W/(mK) |
| Linear compressibility (C[100]) = 1.32e+00 TPa^-1 |
| Linear compressibility (C[110]) = 1.32e+00 TPa^-1 |
| Linear compressibility (C[010]) = 1.32e+00 TPa^-1 |
| Linear compressibility (C[111]) = -2.72e+01 TPa^-1 |
| Linear compressibility (C_avg) = -5.80e+00 TPa^-1 |
| Ductility test (D) = Material is ductile |
| Strain Energy Density = 8.387e+09 J/m³ |
| ------------------------------------------------------- |
| Elastic anisotropy: |
| A_U = -56.6759 |
| A_C = 1.2142 |
+----------------------------------------------------------------------+
| Structural Stability Analysis |
+----------------------------------------------------------------------+
| λ_1 λ_2 λ_3 λ_4 λ_5 λ_6 |
| Eigenvalues: -7.992 -7.992 389.352 603.229 778.704 926.088 |
| This structure is NOT mechanically STABLE. |
+----------------------------------------------------------------------+
| Hardness (H) and Fracture Toughness (F) Analysis |
| WARNING: An empirical approximation; check validity! |
+----------------------------------------------------------------------+
| Hardness (H1a) = 14.23 GPa; Ref.[1] |
| Hardness (H1b) = 15.89 GPa; Ref.[1] |
| Hardness (H1c) = 29.39 GPa; Ref.[2] |
| Hardness (H2) = 16.62 GPa; Ref.[3] |
| Hardness (H3) = 14.17 GPa; Ref.[4] |
| Hardness (H4) = 10.72 GPa; Ref.[1] |
| Hardness (H5) = 4.53 GPa; Ref.[5] |
| Hardness (H6) = 4.53 GPa; Ref.[6] |
| Hardness (H7) = 14.74 GPa; Ref.[7] |
| Fracture Toughness (F1) = 4.52 MPa m¹/₂; Ref.[5] |
| Fracture Toughness (F2) = 5.67 MPa m¹/₂; Ref.[6] |
| Fracture Toughness (F3) = 377.09 MPa m¹/₂; Ref.[6] |
| -------------------------------------------------------------------- |
| Cubic Hexagonal Orthorhombic Rhombohedral General |
| -------------------------------------------------------------------- |
| I All,F1-2 All,F1-2 H2,H6,H7,F1-2 All,F1-2 H2,H6,H7,F1-2 |
| S All,F1-2 All,F1-2 H2,H6,H7,F1-2 All,F1-2 H5,H6,H7,F1-2 |
| M H1a,H7,F3 H4,H7,F3 H4,H7,F3 H4,H7,F3 H4,H7,F3 |
| -------------------------------------------------------------------- |
| Insulator (I) : bandgap > 2 eV |
| Semiconductor (S) : bandgap < 2 eV |
| Metal (M) : bandgap = 0 |
| -------------------------------------------------------------------- |
| References |
+----------------------------------------------------------------------+
| [1] Comp. Mater. Sci. 50 (2011) |
| [2] Scientific Reports, 3776 (2022) |
| [3] MRS Bull. 23, 22 (1998) |
| [4] J. Phys.: Condens. Matter 22 315503 (2010) |
| [5] Intermetallics 19, 1275 (2011) |
| [6] J. Appl. Phys. 125, 065105 (2019) |
| [7] J. Appl. Phys. 126, 125109 (2019) |
| |
+-====================================================================-+
+------------------------------------------------------------------------------+
| * CITATIONS * |
| ---------------------------------------------------------------------------- |
| If you have used Elastool in your research, PLEASE cite: |
| |
| ElasTool: An automated toolkit for elastic constants calculation, |
| Z.-L. Liu, C.E. Ekuma, W.-Q. Li, J.-Q. Yang, and X.-J. Li, |
| Computer Physics Communications 270, 108180, (2022) |
| |
| |
| Efficient prediction of temperature-dependent elastic and |
| mechanical properties of 2D materials, S.M. Kastuar, C.E. Ekuma, Z-L. Liu, |
| Nature Scientific Report 12, 3776 (2022) |
+------------------------------------------------------------------------------+I am not sure what you mean by how to report the results. I cannot help you to interpret your results. If you need or have specific questions, please let me know and I will be more than happy to assist you.
shahramyalameha
commented
4 months ago Could you please clarify which of the computed values stored in the elastool.out file are physically meaningful for a nanoribbon? For example, can I report (in the paper) all 5 C11, C12, C13, C44, C33 for this nanoribbon? Also other modules (B, G., E, etc.).
Thanks
gmp007
commented
4 months ago I still do not understand the premise of your question. Nanotube is a quasi-3D hexagonal structure. All the reported values are physically meaningful. Properties that you want to report is based on your need. B, G, E, etc. are unique features and I do not know what you want me to help you to do. I suggest you read literature to understand nanoribbons and decide on the features you want focus on.
I am going to close this thread and you're more than welcome to open it or start a new one if you have any other question.
Dear developers,
It has been stated that elastool is able to calculate the mechanical properties of nanoribbons. I don't understand that in order to perform calculations in
elastool.infile, we have to set the dimensions of the system to 3D or 1D or 2D! In exampleBN_Nanoribbonof the code (v3.65), this value is set to 3D. Also, its structure is slightly similar to a nanoribbon (it has a vacuum in one direction). Is option 1D only for nanotubes? In order to calculate a nanoribbon, how many should I consider the dimensions of the system(1D or 3D?) and how should I adjust its structure?I am confused. Thank you for your guidance. Shahram