Three different pathways have been analyzed, by periodic DFT-GGA-LCAO calculations, for the rocksalt-(B1) to CsCl-type (B2) phase transformation of calcium oxide at the equilibrium pressure of 64.7 GPa. The monoclinic P2(1)/m mechanism shows a lower enthalpy barrier (0.13 eV) with respect to the other ones (R (3) over barm and Pmmn), and a secondary minimum in its enthalpy profile gives evidence of a metastable intermediate phase with TlI-like structure and coordination number 7 for both Ca and O. The changes of chemical bonding along the transition path are analyzed.
Catti, M. (2003). Ab initio predicted metastable TlI-like phase in the B1 to B2 high-pressure transition of CaO. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 68(10), 100101-1-100101-4 [10.1103/PhysRevB.68.100101].
Citazione: | Catti, M. (2003). Ab initio predicted metastable TlI-like phase in the B1 to B2 high-pressure transition of CaO. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 68(10), 100101-1-100101-4 [10.1103/PhysRevB.68.100101]. | |
Tipo: | Articolo in rivista - Articolo scientifico | |
Carattere della pubblicazione: | Scientifica | |
Titolo: | Ab initio predicted metastable TlI-like phase in the B1 to B2 high-pressure transition of CaO | |
Autori: | Catti, M. | |
Autori: | ||
Data di pubblicazione: | set-2003 | |
Lingua: | English | |
Rivista: | PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevB.68.100101 | |
Appare nelle tipologie: | 01 - Articolo su rivista |