Fig. 1: Variation of energy and structure due to different types of SROs in Si0.125Ge0.625Sn0.25.
From: Coexistence of two types of short-range order in Si–Ge–Sn medium-entropy alloys
a The overlay of eight independent MC/DFT trajectories shows the total energy fluctuates around two well-defined energy levels: the high-energy basin (blue dashed line) and the low-energy basin (red dashed line) that are separated by ~0.6 eV. Both are well below the average energy (magenta dashed line) from random sampling (magenta dots). For clarity, the energy variation of MC 4 is shown separately in (c). In accordance, b displays the corresponding variation of bond counts for each type of nearest neighbors. For a truly random distribution, the number of each type of bond with a 64-atom cell (denoted by the horizontal solid lines within the gray-shaded area) is determined only by the overall alloy composition. R-SRO leads to a different combination of six types of bonds (blue-shaded area), yielding a deviation from a random distribution, whereas E-SRO (magenta-shaded area) enhances such deviation. d The atomic configurations of random, R-SRO, and E-SRO structures obtained from MC 4. Si, Ge, and Sn atoms are represented by yellow, purple, and silver, respectively.
