Table 2 List of effective charge for each element.
From: Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys
Models | Ti | Nb | Ta | V | Zr | Hf | Mo | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PC | Q* | PC | Q* | PC | Q* | PC | Q* | PC | Q* | PC | Q* | PC | Q* | |
M1 | −0.12 | 4.12 | 0.19 | 4.81 | 0.01 | 4.99 | −0.09 | 4.09 | – | – | – | – | – | – |
M2 | −0.22 | 4.22 | 0.11 | 4.89 | −0.13 | 5.13 | – | – | 0.24 | 3.76 | – | – | – | – |
M3 | −0.10 | 4.10 | 0.21 | 4.79 | 0.02 | 4.98 | – | – | 0.33 | 3.67 | – | – | −0.46 | 6.46 |
M4 | – | – | 0.05 | 4.95 | −0.20 | 5.20 | −0.25 | 4.25 | – | – | 0.39 | 3.61 | – | – |
M5 | −0.19 | 4.19 | 0.14 | 4.86 | −0.06 | 5.06 | −0.16 | 4.16 | 0.27 | 3.73 | – | – | – | – |
M6 | −0.31 | 4.31 | 0.02 | 4.98 | −0.23 | 5.23 | – | – | 0.17 | 3.83 | 0.35 | 3.65 | – | – |
M7 | −0.28 | 4.28 | 0.08 | 4.92 | −0.19 | 5.19 | – | – | – | – | 0.39 | 3.61 | – | – |
M8 | −0.34 | 4.34 | – | – | −0.22 | 5.22 | – | – | 0.19 | 3.81 | 0.37 | 3.63 | – | – |
M9 | −0.37 | 4.37 | −0.03 | 5.03 | – | – | – | – | 0.13 | 3.87 | 0.28 | 3.72 | – | – |
M10 | −0.16 | 4.16 | – | – | −0.08 | 5.08 | – | – | 0.31 | 3.69 | 0.49 | 3.51 | −0.56 | 6.56 |
M11 | – | – | 0.10 | 4.90 | −0.17 | 5.17 | – | – | 0.25 | 3.75 | 0.43 | 3.57 | −0.61 | 6.61 |
M12 | −0.19 | 4.19 | 0.10 | 4.90 | – | – | – | – | 0.25 | 3.75 | 0.42 | 3.58 | −0.58 | 6.58 |
M13 | −0.12 | 4.12 | 0.18 | 4.82 | −0.05 | 5.05 | – | – | – | – | 0.49 | 3.51 | −0.51 | 6.51 |
Ave. | −0.22 | 4.22 | 0.10 | 4.90 | −0.12 | 5.12 | −0.17 | 4.17 | 0.24 | 3.76 | 0.40 | 3.60 | −0.54 | 6.54 |
VEC | 4 | 5 | 5 | 4 | 4 | 4 | 6 | |||||||
