Figure 1: X-ray and neutron diffraction total structure factors S(q) for liquid Ge2Sb2Te5 measured at 923 K (blue curves) compared to the structure factors obtained from vdW-DF2 and GGA AIMD simulations at 925–926 K (black and green curves respectively) and RMC simulations (red curves). | Scientific Reports

Figure 1: X-ray and neutron diffraction total structure factors S(q) for liquid Ge2Sb2Te5 measured at 923 K (blue curves) compared to the structure factors obtained from vdW-DF2 and GGA AIMD simulations at 925–926 K (black and green curves respectively) and RMC simulations (red curves).

From: Structural, electronic and kinetic properties of the phase-change material Ge2Sb2Te5 in the liquid state

Figure 1

The AIMD S(q) are computed from the partial structure factors Sij(q) weighted by the X-ray or neutron atomic form factors. The partial factors Sij(q) are calculated by Fourier transforming the partial pair correlation functions (shown in Fig. 2).

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