Atomic occupancy mechanism in brownmillerite Ca2FeAlO5 from a thermodynamic perspective

Yong Tao, Wenqin Zhang, Neng Li, Fazhou Wang, Shuguang Hu

Research output: Journal article publicationJournal articleAcademic researchpeer-review

19 Citations (Scopus)

Abstract

Brownmillerite-type oxides are a large family of structural and functional materials that are of great concern. In this study, the occupancy mechanism of Fe and Al ions in brownmillerite Ca2FeAlO5 is revealed and the specific configuration of Ca2FeAlO5 is proposed for the first time. Through the energy analysis of a series of conjectured models based on well-defined ab initio calculations, we find that the distribution of Al and Fe in Ca2FeAlO5 follows the “homogeneous layer principle”, namely, Al and Fe tend to form homogeneous octahedral layers or tetrahedral chains rather than mixed layers or chains of two elements along the b axis. The theoretical Ca2FeAlO5 structure with specific atomic occupancy is proposed based on energy analysis and previous experiments, which is of fundamental significance for further study of its physical and chemical properties. Moreover, the influence of entropy increment on the stability of Ca2FeAlO5 crystal is clarified, which paves the way to investigate the structures and properties of Ca2FeAlO5 and other brownmillerite members.

Original languageEnglish
Pages (from-to)635-644
Number of pages10
JournalJournal of the American Ceramic Society
Volume103
Issue number1
DOIs
Publication statusPublished - 1 Jan 2020
Externally publishedYes

Keywords

  • atomistic simulation
  • crystals/crystallization
  • dopants/doping
  • thermal properties

ASJC Scopus subject areas

  • Ceramics and Composites
  • Materials Chemistry

Fingerprint

Dive into the research topics of 'Atomic occupancy mechanism in brownmillerite Ca2FeAlO5 from a thermodynamic perspective'. Together they form a unique fingerprint.

Cite this