Effect of pressure on structural and elastic properties of alkaline-earth oxide CaO

Effect of pressure on structural and elastic properties of alkaline-earth oxide CaO

We have performed ab initio calculations using a plane wave pseudopotential method to investigate the phase transition of alkaline-earth oxide CaO from NaCl (B1) to CsCl (B2) type structure. The elastic constants for this material have been determined in the pressure range 0–140 GPa. Also, the effec...

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Veröffentlicht in:Materials letters 2006-11, Vol.60 (25), p.3153-3155
Hauptverfasser: Louail, L., Krachni, O., Bouguerra, A., Ali Sahraoui, F.
Format: Artikel
Sprache:eng
Schlagworte:
Alkaline-earth oxides
Elastic constants
Pseudopotential calculations
Transition phase
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Zusammenfassung:We have performed ab initio calculations using a plane wave pseudopotential method to investigate the phase transition of alkaline-earth oxide CaO from NaCl (B1) to CsCl (B2) type structure. The elastic constants for this material have been determined in the pressure range 0–140 GPa. Also, the effect of hydrostatic pressure on the propagation elastic waves has been studied. The specific elastic constants, bulk modulus and wave velocities that we calculated for both B1 and B2 type structures are in good agreement with the available experiment data.
ISSN:0167-577X
1873-4979
DOI:10.1016/j.matlet.2006.02.078