 | Acta Crystallographica Section A Acta Crystallographica Section A FOUNDATIONS AND ADVANCES |
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![[Figure 10]](gv5003fig10mag.jpg)
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Figure 10
Lattice parameters of geometrically optimized supercells (PBEsol-D) for Al/Si ordering patterns AS1, AS2 (x < 1/3) and AS3 (x > 1/3). Experimental values of a, b and c based on X-ray diffraction measurements are taken from Cameron (1977a  ), Klug et al. (1987), Ban & Okada (1992) for mullite and from Yang et al. (1997) for sillimanite (x = 0). Several experimental values of a are `hidden' behind the data points of the DFT calculations. |
![[Figure 10]](gv5003fig10.jpg)
| FOUNDATIONS ADVANCES |
ISSN: 2053-2733
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