Exotic behavior and crystal structures of calcium under pressure

Proc Natl Acad Sci U S A. 2010 Apr 27;107(17):7646-51. doi: 10.1073/pnas.0910335107. Epub 2010 Apr 9.

Abstract

Experimental studies established that calcium undergoes several counterintuitive transitions under pressure: fcc --> bcc --> simple cubic --> Ca-IV --> Ca-V, and becomes a good superconductor in the simple cubic and higher-pressure phases. Here, using ab initio evolutionary simulations, we explore the behavior of Ca under pressure and find a number of new phases. Our structural sequence differs from the traditional picture for Ca, but is similar to that for Sr. The beta-tin (I4(1)/amd) structure, rather than simple cubic, is predicted to be the theoretical ground state at 0 K and 33-71 GPa. This structure can be represented as a large distortion of the simple cubic structure, just as the higher-pressure phases stable between 71 and 134 GPa. The structure of Ca-V, stable above 134 GPa, is a complex host-guest structure. According to our calculations, the predicted phases are superconductors with Tc increasing under pressure and reaching approximately 20 K at 120 GPa, in good agreement with experiment.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Calcium / chemistry*
  • Computer Simulation
  • Electric Conductivity
  • Models, Chemical*
  • Models, Molecular*
  • Pressure*
  • X-Ray Diffraction

Substances

  • Calcium