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First-principles Study of Structures, Mechanical Properties and Electronic Properties of Quaternary Hf-Ta-C-N System
Xiang CHENG, Junwei FENG, Tikhonov EVGENII
Chinese Journal of Computational Physics    2023, 40 (1): 40-46.   DOI: 10.19596/j.cnki.1001-246x.8543
Abstract271)   HTML10)    PDF (5821KB)(807)      

Based on evolutionary algorithm and first-principles calculation, crystal structures of quaternary compound HfxTa8-xC7N (x=1-7) were predicted. Similar to binary HfC and TaC, these compounds have a rock-salt structure. The calculation of mechanical properties shows that: With the increase of valence electron concentration (VEC), the bulk modulus of HfxTa8-xC7N increased gradually; At VEC=8.875, the shear modulus and elastic modulus are the largest; The Vickers hardness reaches the maximum at VEC=8.25. Therefore, the quaternary HfxTa8-xC7N compounds with excellent comprehensive mechanical properties can be obtained with the design of VEC. Finally, electronic properties of HfxTa8-xC7N compounds were calculated. Relations between mechanical properties and electronic properties were analyzed.

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