Dear All.
I got the data below by calculating the mechanical properties in Forcite, can you briefly explain what the data below means?
Another thing I am curious about is that the converge of geometry optimization among the contents of the .txt file all turned out to be no, so maybe this is something out of the ordinary?
---- Geometry optimization ----
Energy units : kcal/mol
Frame Converged Total Non-bond H-bond van der Waals Electrostatic 3-Body Diagonal Bond Angle Torsion Inversion Cross terms
1 No 5183.563 -975.013 0.000 204.071 -1094.813 0.000 7393.739 626.727 2196.913 4486.325 83.774 -1235.163
2 No 4542.855 -1306.046 0.000 -131.370 -1090.407 0.000 7071.251 594.086 2047.552 4352.690 76.922 -1222.349
3 No 4001.878 -1619.621 0.000 -444.758 -1090.593 0.000 6800.902 579.153 1906.058 4249.165 66.526 -1179.402
4 No 3484.258 -1892.750 0.000 -718.891 -1089.588 0.000 6472.767 559.025 1726.125 4131.183 56.434 -1095.759
5 No 3296.277 -2031.216 0.000 -857.824 -1089.123 0.000 6396.339 557.222 1690.393 4099.306 49.418 -1068.845
6 No 3168.492 -2123.533 0.000 -948.631 -1090.632 0.000 6348.542 553.821 1649.598 4097.299 47.824 -1056.518
7 No 3120.979 -2128.192 0.000 -953.049 -1090.873 0.000 6315.197 551.511 1653.611 4060.104 49.971
---- Mechanical properties ----
Independent elastic constants
i j Cij (GPa) Error (GPa)
1 1 35.9839 (+/- 3.0264)
1 2 16.5954 (+/- 0.3568)
1 3 15.6550 (+/- 0.3605)
1 4 0.3180 (+/- 0.2606)
1 5 0.0956 (+/- 0.2657)
1 6 0.0296 (+/- 0.2420)
2 2 22.6202 (+/- 0.1147)
2 3 13.8011 (+/- 0.0991)
2 4 -0.2374 (+/- 0.0755)
2 5 -0.2104 (+/- 0.0785)
2 6 -0.2668 (+/- 0.0737)
3 3 22.5955 (+/- 0.1261)
3 4 -0.5521 (+/- 0.0776)
3 5 0.5864 (+/- 0.0783)
3 6 0.2296 (+/- 0.0717)
4 4 3.7768 (+/- 0.0711)
4 5 0.5217 (+/- 0.0561)
4 6 0.1218 (+/- 0.0523)
5 5 3.9089 (+/- 0.0844)
5 6 -0.2237 (+/- 0.0635)
6 6 4.3231 (+/- 0.0679)
Elastic stiffness constants Cij (GPa), Stress-i = Cij*Strain-j.
35.9839 16.5954 15.6550 0.3180 0.0956 0.0296
16.5954 22.6202 13.8011 -0.2374 -0.2104 -0.2668
15.6550 13.8011 22.5955 -0.5521 0.5864 0.2296
0.3180 -0.2374 -0.5521 3.7768 0.5217 0.1218
0.0956 -0.2104 0.5864 0.5217 3.9089 -0.2237
0.0296 -0.2668 0.2296 0.1218 -0.2237 4.3231
Elastic compliance constants Sij (1/TPa), Strain-i = Sij*Stress-j.
46.4374 -22.9127 -18.4134 -8.2295 1.4661 -0.4459
-22.9127 82.4679 -34.8414 0.3060 10.6212 7.6377
-18.4134 -34.8414 79.0969 13.3007 -15.4885 -7.4016
-8.2295 0.3060 13.3007 273.1244 -38.8214 -10.3319
1.4661 10.6212 -15.4885 -38.8214 264.8002 16.2611
-0.4459 7.6377 -7.4016 -10.3319 16.2611 233.3166
Reuss Voigt Hill
Bulk modulus (GPa) = 17.9639 19.2559 18.6099
Shear modulus (GPa) = 4.3473 4.7450 4.5461
Compressibility (1/TPa) = 55.6673
Young Modulus (GPa) Poisson Ratios
X = 21.5344 Exy = 0.4934 Exz = 0.3965
Y = 12.1259 Eyx = 0.2778 Eyz = 0.4225
Z = 12.6427 Ezx = 0.2328 Ezy = 0.4405
Velocities of sound (Km/s)
X1 = 1.7820 X2 = 1.9194 X3 = 5.4760
Y1 = 1.7676 Y2 = 1.9026 Y3 = 4.3423
Z1 = 1.6542 Z2 = 1.9080 Z3 = 4.3425
Lame constants (GPa) (assuming material is isotropic)
Lambda = 19.0607 Mu = 4.0029
