Abstract
Cluster expansion Hamiltonians derived from pseudopotential total energies were used to predict ground-state (GS) cation configurations for some A ( B 1/2 3+ B ' 5+ 1/2 ) O 3 , A ( B 1/3 2+ B ' 5+ 2/3 ) O 3 , and [ A 1/2 1+ A ' 3+ 1/2 ] BO 3 perovskites. Predicted GS structures for Pb ( Mg 1/3 Nb 2/3 ) O 3 (PMN), Pb ( Mg 1/3 Ta 2/3 ) O 3 , [ Na 1/2 Bi 1/2 ] TiO 3 , and [ K 1/2 Bi 1/2 ] TiO 3 differ from those predicted by a purely ionic model. Monte Carlo simulation of cation order-disorder phenomena in PMN predicts the transition sequence: [001] NCC ' M 1 : 1 M Disordered .
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.