Electronic screening in liquids and the crystal structures of metals

Abstract

Using pair potentials derived from structure data for liquid metals, the stability of solid Na, Pb, Hg and Al has been investigated. For Na, the body-centred cubic structure has a lower energy than the face-centred cubic, and for Pb the reverse situation obtains, in agreement with experiment. For Hg, the face-centred cubic phase is very slightly lower in energy than the actual rhombohedral structure, but the body-centred cubic form is definitely excluded. Al presents a difficulty, however, as the body-centred cubic structure is stable with our potential.