The XRD results in Table 1 show the phase composition (Li₂Si₂O₅, Li₃PO₄, etc.), which is different from the elemental composition (the weight fractions of Si, O, Li, P, etc.) required by simulation software like GAMOS and Phy-X/PSD. The Phy-X/PSD software also needs the correct elemental composition and density to calculate the mass attenuation coefficients correctly.
So, could you please clarify what specific elemental weight fractions (e.g., Si, O, Li, P) and density were used as input for both simulation and calculation softwares?
If the simulation and software calculations were run using an idealized or generic lithium disilicate composition instead of the precise elemental composition derived from the XRD phase analysis of your specific commercial material, this could introduce a significant error. The effective atomic number (Zeff) and all derived parameters (μ, HVL, TVL) are highly dependent on the exact elemental makeup. Any discrepancy here would compromise the core objective of comparing the experimental results with the theoretical models, as the material would not be the same in all three setups.