Fig. 4: Porosity modeling for M3.
From: Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys
a Ball and stick models that exhibit different levels of porosity from p0 to px are plotted using the CrystalExplorer17 software. The different level of porosity is achieved by removing a portion of connected metal atoms in an equal proportion starting with p0 (no porosity) up to p6, which has a large single pore. These models are fully relaxed with the cell volume fixed and their mechanical properties are calculated in the same manner as for the 13 HEA models. b Young’s modulus E vs. porosity. The data for porosity values from p1 to p3 contain some fluctuations due to the larger error/volume ratio of the small pores. When the modeling was applied to the model with largest porosity of 34.2% (px), the simulation failed to converge because the ratio of the size of the pore to p0 is too large.
