Table 1 Comparison between DFT calculated crystal parameters and experimental values for the CAS phase.
From: Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study
Parameter | PW91 (This work) | PBEsol (This work) | PBE (This work) | |
|---|---|---|---|---|
a (Å) | 8.173 | 8.074 (\(-\) 1.2%) | 8.054 (\(-\) 1.5%) | 8.071 (\(-\) 1.2%) |
b (Å) | 12.869 | 13.047 (1.4%) | 13.025 (1.2%) | 13.038 (1.3%) |
c (Å) | 14.165 | 14.096 (\(-\) 0.5%) | 14.063 (\(-\) 0.7%) | 14.088 (\(-\) 0.5%) |
\(\alpha\) (\(^{\circ }\)) | 93.113 | 94.446 (1.4%) | 94.301 (1.3%) | 94.363 (1.3%) |
\(\beta\) (\(^{\circ }\)) | 115.913 | 116.718 (0.7%) | 116.705 (0.7%) | 116.750 (0.7%) |
\(\gamma\) (\(^{\circ }\)) | 91.261 | 92.216 (1.0%) | 92.460 (1.3%) | 92.270 (1.1%) |
Volume (Å\(^3\)) | 1336.3 | 1317.7 (\(-\) 1.4%) | 1309.2 (\(-\) 2.0%) | 1315.5 (\(-\) 1.6%) |
