Table 4.
Lattice parameter (a), cell volume deviation relative to the cell volume of TiC (ΔV = [VAlloys − VTiC]/VTiC), mixing energy (EMIX), Hill bulk (B), shear (G), Young (E) moduli, Vickers hardness (HV), Poisson ratio (ν), B/G ratio, and fracture toughness (KIC) of carbides in the TiZrMoC system. Data shown are from the computational study.
| Phase |
a, [Å] |
ΔV, [%] |
EMIX, [eV/at] |
B, [GPa] |
G, [GPa] |
E, [GPa] |
B/G | ν |
HV, [GPa] |
KIC, [MPa·m1/2] |
|---|---|---|---|---|---|---|---|---|---|---|
| TiC | 4.317 | 0 | 0 | 245.2 | 179.1 | 432.4 | 1.37 | 0.21 | 25.7 | 3.38 |
| ZrC | 4.708 | 29.7 | 0 | 221.7 | 163.5 | 393.7 | 1.36 | 0.20 | 24.6 | 2.99 |
| MoC | 2.926 a 2.840 |
4.7 | 0 | 349.0 | 255.1 | 615.4 | 1.37 | 0.21 | - | 4.42 |
| Ti0.5Zr0.5C | 4.527 | 15.3 | 0.069 | 233.7 | 166.1 | 402.8 | 1.41 | 0.21 | 23.8 | 3.11 |
| Ti0.5Mo0.5C | 4.343 | 1.8 | 0.068 | 295.9 | 190.6 | 470.7 | 1.55 | 0.23 | 22.8 | 4.12 |
| Zr0.5Mo0.5C | 4.543 | 16.5 | 0.116 | 238.8 | 130.6 | 331.4 | 1.83 | 0.27 | 14.0 | 2.85 |
| Ti0.5Zr0.25Mo0.25C | 4.430 | 8.1 | 0.053 | 258.2 | 180.4 | 439.0 | 1.43 | 0.22 | 24.6 | 3.54 |
| Ti0.25Zr0.5Mo0.25C | 4.528 | 15.4 | 0.070 | 246.3 | 167.7 | 410.0 | 1.47 | 0.22 | 22.5 | 3.29 |
| Ti0.25Zr0.25Mo0.5C | 4.448 | 9.4 | 0.103 | 258.3 | 167.8 | 412.3 | 1.54 | 0.23 | 21.2 | 3.42 |
| Ti0.33Zr0.33Mo0.33C | 4.467 | 10.8 | 0.078 | 259.6 | 173.2 | 425.1 | 1.50 | 0.23 | 22.4 | 3.50 |
a a and c values, respectively. The tolerance of calculated elastic moduli did not exceed ±2.5%. The value of HV for the hexagonal MoC phase is lacking in this table since this phase is unstable at shear stress, much less than the estimated hardness of 37.6 GPa [51].