Theoretical study of the structure of calcium in phases IV and V via<i>ab initio</i>metadynamics simulation

Abstract

We searched for the structure of calcium in phases IV and V by a metadynamics simulation based on ab initio calculations, and found two structures. One is a tetragonal lattice which consists of two helical chains along the $c$ axis. The other is an orthorhombic lattice of four zigzag chains. We have calculated the x-ray diffraction patterns and enthalpies of the two structures discovered by our simulation. From comparisons of the patterns with the experimental x-ray patterns of the phases IV and V and from the pressure dependence of the enthalpies, we conclude that the structure with a helical pattern corresponds to phase IV and the structure with a zigzag pattern to phase V.