Compounds with different chemical ratios in Hf-N system First principles of physical properties
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Wang Baiyinqiqige, Zhao Erjun, Li Li
The first-principles method based on density functional theory was used to study the compound with different chemical ratios in Hf-N system, and the seven most stable compounds were selected, and their elastic constants Cij and phantoms were calculated. Parameters such as quantity B and shear modulus G. By comparing the elastic modulus, B/G value and Vickers hardness Hv of these seven compounds, it is concluded that HfN-NiAs and Hf3N4-Zr3N4 are potential superhard materials. The calculated enthalpy results show that Hf3N4-Zr3N4 has the best thermodynamic stability.
Hafnium Nitride; First Principles; Elastic Properties; Phase Stability