J. Mater. Sci. Technol. ›› 2020, Vol. 43: 168-174.DOI: 10.1016/j.jmst.2020.01.005
• Research Article • Previous Articles Next Articles
Fu-Zhi Dai, Bo Wen, Yinjie Sun, Huimin Xiang, Yanchun Zhou*()
Received:
2019-08-10
Accepted:
2019-09-12
Published:
2020-04-15
Online:
2020-04-26
Contact:
Zhou Yanchun
Fu-Zhi Dai, Bo Wen, Yinjie Sun, Huimin Xiang, Yanchun Zhou. Theoretical prediction on thermal and mechanical properties of high entropy (Zr0.2Hf0.2Ti0.2Nb0.2Ta0.2)C by deep learning potential[J]. J. Mater. Sci. Technol., 2020, 43: 168-174.
Fig. 1. Comparison of (a) energies and (b) forces predicted by DLP with DFT calculations. Statistical information of prediction error on (c) energies and (d) forces.
Parameter | Potential | TiC | ZrC | HfC | NbC | TaC | HEMC |
---|---|---|---|---|---|---|---|
a (Å) | DFT | 4.3315 | 4.7053 | 4.7079 | 4.4802 | 4.5648 | - |
DLP | 4.3373 | 4.6695 | 4.7011 | 4.4828 | 4.5652 | 4.5669 | |
c11 (GPa) | DFT | 479 | 477 | 537 | 547 | 549 | - |
DLP | 473 | 474 | 560 | 552 | 547 | 508 | |
c12 (GPa) | DFT | 133 | 95 | 100 | 186 | 175 | - |
DLP | 112 | 116 | 122 | 171 | 213 | 141 | |
c44 (GPa) | DFT | 154 | 174 | 183 | 136 | 126 | - |
DLP | 200 | 198 | 201 | 167 | 141 | 184 |
Table 1 Comparison of DLP (deep learning potential) predicted lattice constants and elastic constants with DFT results at 0 K.
Parameter | Potential | TiC | ZrC | HfC | NbC | TaC | HEMC |
---|---|---|---|---|---|---|---|
a (Å) | DFT | 4.3315 | 4.7053 | 4.7079 | 4.4802 | 4.5648 | - |
DLP | 4.3373 | 4.6695 | 4.7011 | 4.4828 | 4.5652 | 4.5669 | |
c11 (GPa) | DFT | 479 | 477 | 537 | 547 | 549 | - |
DLP | 473 | 474 | 560 | 552 | 547 | 508 | |
c12 (GPa) | DFT | 133 | 95 | 100 | 186 | 175 | - |
DLP | 112 | 116 | 122 | 171 | 213 | 141 | |
c44 (GPa) | DFT | 154 | 174 | 183 | 136 | 126 | - |
DLP | 200 | 198 | 201 | 167 | 141 | 184 |
Fig. 3. Statistical information on atom deviations from the ideal position of (111) plane (a) all of the atoms, (b) all of the metal atoms and (c) the carbon. The magnitude of deviation is characterized by the interatomic plane spacing of (111) plane, d111.
Fig. 6. Temperature dependence of phonon thermal conductivity κ of HEMC (Zr0.2Hf0.2Ti0.2Nb0.2Ta0.2)C. The inset shows a typical correlation function, integration of correlation function and the running average of the integration, which is used to determine thermal conductivity κ.
Fig. 7. Temperature dependence of (a) elastic constants (c11, c44, c12) of single crystal HEMC and (b) estimated elastic properties (E, B, G) of polycrystalline HEMC (Zr0.2Hf0.2Ti0.2Nb0.2Ta0.2)C.
Parameter | c11 | c44 | c12 | E | B | G |
---|---|---|---|---|---|---|
V0 (GPa) | 498 | 178 | 139 | 438 | 259 | 180 |
ΔT (MPa/oC) | -70.9 | -16.7 | -18.3 | -52.6 | -35.9 | -20.7 |
Table 2 Values at 0 °C (V0) and decreasing speeds (ΔT) of elastic properties with respect to temperature.
Parameter | c11 | c44 | c12 | E | B | G |
---|---|---|---|---|---|---|
V0 (GPa) | 498 | 178 | 139 | 438 | 259 | 180 |
ΔT (MPa/oC) | -70.9 | -16.7 | -18.3 | -52.6 | -35.9 | -20.7 |
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