Comparison of Textural Characteristics of Ceria Solids Prepared via Triton X Reverse Micelles and in Situ Synthesized Ce(OiPr)4 and Ce(OiPr) 3 Precursors

Polyxeni Paschalidou, Charis R. Theocharis
2019 Materials Sciences and Applications  
Molecular dynamics simulations of the phase transformation from bodycentered-cubic (bcc) to face-centered-cubic (fcc) structures were performed. A Morse-type function was applied, and the parameters were determined so that both fcc and bcc structures were stable for the perfectcrystal model. When the fcc structure was superior to the bcc structure, the bcc model transformed to fcc. Two mechanisms, based on the Bain and Nishiyama-Wasserman (NW) relationships, were considered. Then, point or
more » ... Then, point or linear lattice defects, i.e., randomly scattered or regularly aligned vacancies, were introduced. Consequently, bcc models tended to transform to an fcc structure, whereas fcc models remained stable. The transformation process was also investigated in detail. BCC-to-FCC transformation is often considered as a homogeneous process based on changes in the axis lengths, and such a process was observed for the perfectcrystal model. Conversely, for the defect models, local heterogeneous deformation patterns, including cylindrical domain and planar interface formation, were observed. These behaviors are considered to be related to plastic deformation during phase transformation, and the validity of the presented model for further investigation was confirmed.
doi:10.4236/msa.2019.109042 fatcat:v4kqizqhnbehlfhmttc3fgapya