Ab initio elasticity and thermal equation of state of MgSiO3 perovskite

By Artem R. Oganov, J. Brodholt, D. Price. 2001

157 citations recorded by the source corpus.

Subfields: Electronic, Optical and Magnetic Materials, Geophysics

View Paper: https://www.semanticscholar.org/paper/cfaa0bf31820e283e37473edb84031b95138bdea

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Electronic, Optical and Magnetic Materials

1. Artem R. Oganov
2. Shigeaki Ono
3. T. Ahrens
4. D. Rubie
5. D. Frost
6. P. Asimow
7. J. Mosenfelder
8. G. D. Price

In Geophysics

1. L. Stixrude
2. Artem R. Oganov
3. Paul J. Tackley
4. D. Rubie
5. Shigeaki Ono
6. D. Frost
7. J. Mosenfelder
8. P. Asimow

Citations in the corpus

• Models of large‐scale viscous flow in the Earth's mantle with constraints from mineral physics and surface observations (2006, background): “Both values are still within the range of results proposed (Oganov et al. 2001).”
• The MgSiO3 system at high pressure: Thermodynamic properties of perovskite, postperovskite, and melt from global inversion of shock and static compression data (2009, methodology): “Some recent studies [Oganov et al., 2001; Ono and Oganov, 2005; Guignot et al., 2007] have employed the Al’tshuler formulation for g: g ¼ g1 þ g0 g1ð Þ V=V0ð Þ b; ð9Þ where g1 is the value of the Grüneisen parameter at infinite compression.”
• The effect of temperature on the seismic anisotropy of the perovskite and post-perovskite polymorphs of MgSiO 3 (2004, methodology): “The literature shows that many mantle minerals have been successfully studied using DFTbased simulation methods [18–35,37–40].”
• High‐pressure elastic properties of major materials of Earth's mantle from first principles (2001, background): “There is some evidence that GGA improves energetics for silicates and oxides but structures tend to be underbound: The volume calculated with GGA tends to be larger than that measured experimentally [Hamann, 1996; Demuth et al., 1999; Oganov et al., 2001].”
• In situ observations of phase transition between perovskite and CaIrO3-type phase in MgSiO3 and pyrolitic mantle composition (2005, methodology): “[40] and in this present work (these differences result from a different treatment of the valence wave functions close to atomic nuclei).”