|
|
|
Site preference of Ti and Nb in L12-ordered Co-Al-W phase and their effect on the properties of the alloy: first-principles study
|
|
Zihan Wang,Jianxin Zhang,Pan Li,Youjian Zhang,Huixin Jin,Wenyang Zhang
|
|
| |
Table 1. Calculated structural properties of Co3(Al, W) phase, including lattice constants a and c, formation enthalpy H.
|
|
| Materials | site | a (Å) | c (Å) | H (eV/atom) |
|---|
| Co3(Al, W) | \ | 3.580 | 3.580 | −0.2201 | | Co3(Al, W) Cal. [37] | \ | 3.565 | 3.565 | −0.1659 | | Co3(Al, W) Exp. [11] | \ | 3.599 | 3.599 | \ | | Ti doped into Co3(Al, W) | Al1 | 3.584 | 3.584 | −0.2255 | | Al2 | 3.589 | 3.574 | −0.2398 | | Co3 | 3.621 | 3.552 | −0.2374 | | Co4 | 3.642 | 3.526 | −0.2175 | | W5 | 3.586 | 3.565 | −0.2392 | | W6 | 3.578 | 3.578 | −0.2403 | | Nb doped into Co3(Al, W) | Al1 | 3.593 | 3.593 | −0.2080 | | Al2 | 3.598 | 3.578 | −0.2260 | | Co3 | 3.628 | 3.565 | −0.2144 | | Co4 | 3.649 | 3.539 | −0.1901 | | W5 | 3.587 | 3.585 | −0.2239 | | W6 | 3.585 | 3.585 | −0.2269 |
|
|
|