Ab initio study of the high-pressure behavior of CaSiO 3 perovskite

@inproceedings{Jung2005AbIS,
  title={Ab initio study of the high-pressure behavior of CaSiO 3 perovskite},
  author={Daniel Y. Jung and Artem R. Oganov},
  year={2005}
}
Using density functional simulations, within the generalized gradient approximation and projectoraugmented wave method, we study structures and energetics of CaSiO3 perovskite in the pressure range of the Earth’s lower mantle (0–150 GPa). At zero Kelvin temperature the cubic ðPm 3mÞ CaSiO3 perovskite structure is unstable in the whole pressure range, at low pressures the orthorhombic (Pnam) structure is preferred. At 14.2 GPa there is a phase transition to the tetragonal (I4/mcm) phase. The… CONTINUE READING

References

Publications referenced by this paper.
SHOWING 1-10 OF 56 REFERENCES

Phase transition of Ca-perovskite and stability of Al-bearing Mg-perovksite in the lower mantle

  • S Ono, Y Ohishi, K Mibe
  • Am Mineral
  • 2005
Highly Influential
5 Excerpts

Stability of MgSiO3 perovskite and post-perovskite polymorphs to decomposition at lower mantle conditions

  • AR Oganov, GD Price
  • J Chem Phys
  • 2005
Highly Influential
4 Excerpts

Phase transition in AL-bearing CaSiO3 perovskite: implications for seismic discontinuities in the lower mantle

  • T Kurashina, K Hirose, S Ono, N Sata, Y Ohishi
  • Phys Earth Inter
  • 2004
Highly Influential
5 Excerpts

On the structure and compressibility of CaSiO3 perovskite

  • S Akber-Knutson, MST Bukowinski, J Matas
  • Geophys Res Lett
  • 2002
Highly Influential
6 Excerpts

Tetragonal structure

  • SH Shim, R Jeanloz, TS Duffy
  • 2002
Highly Influential
6 Excerpts

Similar Papers

Loading similar papers…