Abstract
We systematically examine the effect of nonmetal vacancy on the lattice parameter of four materials including TiC, TiN, ZrC and ZrN by first-principles calculations. Based on their results, we design a type of material Ti0.19Zr0.81N1-x that keeps the lattice volume nearly constant within a wide nitrogen-vacancy concentration 0 < x < 0.3 and reveal the underlying origin of the vacancy-independent lattice volume. Ti0.19Zr0.81N1-x samples with different nitrogen-vacancy concentrations are synthesized successfully by reactive spark plasma sintering and their lattice parameters measured by X-ray diffraction confirm the theoretical prediction. This kind of material is hopeful to show high dimensional stability in nuclear irradiation conditions.
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