Table 1 Fully relaxed structures for the 13 biocompatible models.
From: Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys
Models | C | a (Å) | b (Å) | c (Å) | α | β | γ | Vol (Å3) | NN (Å) | SNN (Å) | |
|---|---|---|---|---|---|---|---|---|---|---|---|
M1 | TiNbTaV | 4 | 16.104 | 16.066 | 16.084 | 90.049 | 89.522 | 90.288 | 4161.047 | 2.786 | 3.217 |
M2 | TiNbTaZr | 4 | 16.793 | 16.755 | 16.845 | 90.002 | 89.902 | 90.400 | 4739.407 | 2.909 | 3.360 |
M3 | TiNbTaZrMo | 5 | 16.600 | 16.509 | 16.560 | 89.566 | 90.138 | 90.134 | 4537.862 | 2.868 | 3.311 |
M4 | HfNbTaV | 4 | 16.525 | 16.458 | 16.480 | 90.121 | 89.870 | 90.523 | 4481.912 | 2.856 | 3.298 |
M5 | NbTaTiVZr | 5 | 16.546 | 16.432 | 16.459 | 89.881 | 89.864 | 90.136 | 4474.812 | 2.854 | 3.296 |
M6 | TiZrHfNbTa | 5 | 16.874 | 17.115 | 16.987 | 89.696 | 90.083 | 90.161 | 4905.735 | 2.943 | 3.398 |
M7 | TiHfNbTa | 4 | 16.734 | 16.749 | 16.767 | 89.974 | 89.902 | 90.457 | 4699.020 | 2.901 | 3.350 |
M8 | TiZrHfTa | 4 | 17.197 | 17.168 | 17.027 | 90.103 | 89.471 | 89.909 | 5026.873 | 2.967 | 3.426 |
M9 | TiZrHfNb | 4 | 17.153 | 17.124 | 17.066 | 90.196 | 89.515 | 90.087 | 5012.223 | 2.964 | 3.423 |
M10 | TiZrMoHfTa | 5 | 16.806 | 16.757 | 16.836 | 89.752 | 90.128 | 90.199 | 4741.094 | 2.910 | 3.360 |
M11 | ZrNbMoHfTa | 5 | 16.775 | 16.808 | 16.934 | 89.862 | 90.099 | 90.111 | 4774.622 | 2.917 | 3.368 |
M12 | TiZrNbMoHf | 5 | 16.731 | 16.728 | 16.928 | 89.820 | 90.175 | 90.216 | 4737.708 | 2.909 | 3.359 |
M13 | TiNbMoHfTa | 5 | 16.479 | 16.519 | 16.550 | 89.662 | 90.233 | 90.166 | 4504.892 | 2.861 | 3.303 |
