Effect of Fe doping on structural, elastic and electronic properties of B2–ZrCu phase under hydrostatic pressure: A first-principles study

The effects of Fe doping and applied hydrostatic pressure on structural, mechanical and electronic properties of Zr8Cu8-xFex (x = 0, 1, 2, 3) are investigated via the first-principles calculations. The equation of state (EOS) is established for B2–CuZr crystalline structure. The values are in good agreement with previous experimental results. The phase stability is improved simultaneously by the substitution of Fe for Cu and enhanced hydrostatic...