J. Mater. Sci. Technol. ›› 2020, Vol. 44: 133-139.DOI: 10.1016/j.jmst.2019.10.025
• Research Article • Previous Articles Next Articles
Received:
2019-07-04
Revised:
2019-08-05
Accepted:
2019-10-22
Published:
2020-05-01
Online:
2020-05-21
Contact:
Shijun Zhao
Shijun Zhao. Defect properties in a VTaCrW equiatomic high entropy alloy (HEA) with the body centered cubic (bcc) structure[J]. J. Mater. Sci. Technol., 2020, 44: 133-139.
Element | Volume (?3) |
---|---|
V | 14.75 |
Ta | 15.44 |
Cr | 14.45 |
W | 15.04 |
Table 1 Averaged atomic volume calculated through the Voronoi tessellation method based on the SQS supercell.
Element | Volume (?3) |
---|---|
V | 14.75 |
Ta | 15.44 |
Cr | 14.45 |
W | 15.04 |
Fig. 1. Local lattice distortion in the studied HEA: (a) distribution of the first nearest neighbor distance; (b) distribution of the second nearest neighbor distance; (c) radial deviation distance of all the atoms. In (a) and (b), 1 denotes for V, 2 for Ta, 3 for Cr, and 4 for W.
Fig. 2. Averaged partial density of states (PDOS) of d orbitals for each element in the HEA. The black line denotes the PDOS in the unrelaxed structure while the red line correspond to PDOS in the relaxed structure.
Element | μ (eV/atom) | ε (eV/atom) |
---|---|---|
V | -9.018 | -8.99 |
Ta | -11.717 | -11.81 |
Cr | -9.408 | -9.53 |
W | -13.033 | -12.96 |
Table 2 Elemental chemical potential of different elements in the HEA (μ), compared with the energy per atom (ε) in their corresponding bulk pure metals.
Element | μ (eV/atom) | ε (eV/atom) |
---|---|---|
V | -9.018 | -8.99 |
Ta | -11.717 | -11.81 |
Cr | -9.408 | -9.53 |
W | -13.033 | -12.96 |
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