| Abstract | The structures, energetics and properties for orthorhombic Zr 3N 4 and cubic Zr 3N 4 are calculated by first-principles calculations. The agreement between the predicted properties with available experimental data is excellent. The cubic phase has a smaller volume (by 11.2%) and a slightly higher total energy (by 0.3 eV/pair), in comparison to the orthorhombic phase. We elucidate the effects of stress on hardness of Zr 3N 4 films. The results show that the hardness of c-Zr 3N 4 increases up to 23% as the stress increases to 15 GPa. © 2011 Chinese Physical Society and IOP Publishing Ltd. |
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