First-principles study of structural, mechanical, and electronic properties of W alloying with Zr |
Schematic representation of energetically the most favorable atomic arrangements of the bcc W1−xZrx (x = 0.0625, 0.125, 0.25 and 0.5) in a 2×2×2 supercell. Small purple and large yellow balls represent W and Zr atoms, respectively. |