Theoretical study of the structure of calcium in phases IV and V viaab initiometadynamics simulation
Open Access
- 17 January 2008
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 77 (2)
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 VKeywords
This publication has 13 references indexed in Scilit:
- Incommensurate Structure of Phosphorus Phase IVPhysical Review Letters, 2007
- High-pressure structures and phase transformations in elemental metalsChemical Society Reviews, 2006
- Superconductivity of Ca Exceeding 25 K at Megabar PressuresJournal of the Physical Society of Japan, 2006
- Determining the Structure of Phosphorus in Phase IVPhysical Review Letters, 2006
- New High-Pressure Phase of CalciumJournal of the Physical Society of Japan, 2005
- Simple-cubic–simple-hexagonal transition in phosphorus under pressurePhysical Review B, 1999
- Phase transitions in alkaline earth metals under pressurePhysics Letters A, 1984
- An X-ray diffraction study of lattice compression and phase transition of crystalline phosphorusActa crystallographica Section B, Structural science, crystal engineering and materials, 1983
- Calculated Structural Phase Transitions in the Alkaline Earth MetalsPhysical Review Letters, 1982
- Pressure-induced superconductivity in strontium and bariumPhysical Review B, 1982