In many application areas, materials development increasingly involves manipulating the local atomic order to optimize properties of interest. Despite the availability of techniques for probing the local structure, finding a comprehensive structural solution that captures atomic arrangements across several length scales remains challenging. We seek to address this measurement problem by developing a coherent strategy for integrating inputs from several critical experimental techniques to perform fully atomistic structural refinements. The research includes experimental measurements on industrially-pertinent materials using a range of advanced methods (various modes of transmission electron microscopy, x-ray/neutron scattering, x-ray absorption fine structure), development of data-analysis approaches and computer software for simultaneous structural refinements using multiple types of data combined with ab initio theoretical modeling of local structures. NIST’s Materials Measurement Science Division has access to state-of-the-art synchrotron and neutron radiation facilities for this research.
1. Krayzman, V., Bosak, A. Playford, H.Y., Ravel, B., Levin, I., “Incommensurate modulation and competing ferroelectric/antiferroelectric modes in tetragonal tungsten bronzes,” Chem. Mater., https://doi.org/10.1021/acs.chemmater.2c02367 (2022)
2. Levin, I., Han, M.G., Playford, H. Y., Krayzman, V., Zhu, Y., Maier R. A., “Nanoscale correlated octahedral rotations in BaZrO3,” Phys. Rev. B., 104 (21), 214109 (2021)
3. Levin, I., F. Yang, R. Maier, W.J. Laws, D.S. Keeble, G. Cibin, and D.C. Sinclair, Displacive Order-Disorder Behavior and Intrinsic Clustering of Lattice Distortions in Bi-Substituted NaNbO3. Advanced Functional Materials, 2020. 30(30).
4. Krayzman, V., E. Cockayne, A.C. Johnston-Peck, G. Vaughan, F. Zhang, A.J. Allen, L.Y. Kunz, M. Cargnello, L.H. Friedman, and I. Levin, Local Structural Distortions and Failure of the Surface-Stress "Core-Shell" Model in Brookite Titania Nanorods. Chemistry of Materials, 2020. 32(1): p. 286-298.
Ab initio theoretical modeling; Active nanodevices; Atomic scale; Electronic materials; Local structure; Nanometer scale; Pair-distribution function; Raman spectroscopy; Solid-state ionics; X-ray absorption spectroscopy;