Combinatorial search of structural transitions: Systematic investigation of morphotropic phase boundaries in chemically substituted BiFeO₃

Abstract

We review our work on combinatorial search and investigation of morphotropic phase boundaries (MPBs) in chemically substituted BiFeO 3 (BFO). Utilizing the thin-film composition spread technique, we discovered that rare-earth (RE 5 Sm, Gd, and Dy) substitution into the A-site of the BFO lattice results in a structural phase transition from the rhombohedral to the orthorhombic phase. At the structural boundary, both the piezoelectric coefficient and the dielectric constant are substantially enhanced. It is also found that the observed MPB behavior can be universally described by the average A-site ionic radius as a critical parameter, indicating that chemical pressure effect due to substitution is the primary cause for the MPB behavior in RE-substituted BFO. Our combinatorial investigations were further extended to the A-and B-site cosubstituted BFO in the pseudoternary composition spread of (Bi 1Àx Sm x )(Fe 1Ày Sc y )O 3 . Clustering analysis of structural and ferroelectric property data of the fabricated pseudoternary composition spread reveals close correlations between the structural and ferroelectric properties. We show that the evolution in structural and ferroelectric properties is controlled solely by the A-site Sm substitution and not the B-site Sc substitution.

Performance Enhancement of Flexible Piezoelectric Nanogenerator via Doping and Rational 3D Structure Design For Self‐Powered Mechanosensational System

“…Interestingly, a new mode at 310 cm −1 derived from orthorhombic structure gradually became apparent from x = 0.12–0.16 in the Raman spectrum. The coexistence of A 1 modes and the 310 cm −1 mode in the range of x = 0.12–0.16 further substantiated the formation of MPB . For easy identification, the multiple Raman peaks of the sample at x = 0.16 were fitted through Lorentzian function, as revealed in Figure c, from which both the A 1 modes and the 310 cm −1 mode were labeled.…”

Comparison of dissimilarity measures for cluster analysis of X-ray diffraction data from combinatorial libraries

“…We have previously shown that Pearson is effective as one metric for carrying out clustering of Raman spectroscopy data. 34 We are currently in the process of evaluating different metrics for a variety of data formats from other materials characterization techniques.…”

Applications of high throughput (combinatorial) methodologies to electronic, magnetic, optical, and energy-related materials

“…Many of the algorithms developed for handling large amount of XRD data are also applicable to rapid analysis of other spectra such as Raman, XPS, and FTIR data. 408 As a general comment, computational combinatorial approaches have recently received much attention with the arrival of the Materials Genome Initiative (MGI). 409 To take advantage of the power of high-throughput methodologies, an integrated strategy combining computational methods with rapid experimental verification work is required.…”