Direct Visualization of Localized Vibrations at Complex Grain Boundaries (Adv. Mater. 13/2023). Issue 13 (29th March 2023)

• Record Type: Journal Article
• Authors: Hoglund, Eric R.; Bao, De‐Liang; O'Hara, Andrew; Pfeifer, Thomas W.; Hoque, Md Shafkat Bin; Makarem, Sara; Howe, James M.; Pantelides, Sokrates T.; Hopkins, Patrick E.; Hachtel, Jordan A.
• Is Part Of: Advanced materials. Volume 35:Issue 13(2023)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2023-03-29
• Subjects: dislocations -- grain boundaries -- local atomic vibrations -- phonons -- vibrational states; Materials -- Periodicals; Chemical vapor deposition -- Periodicals; 620.11
• DOI: 10.1002/adma.202370096
• Languages: English
• ISSNs: 0935-9648

Abstract

Abstract : SrTiO3 Grain Boundaries Using an electron microscope with ultrahigh‐energy‐resolution enables direct imaging of local structure, nonstoichiometry, and chemical bonding, leading to a redistribution of vibrational states within the grain‐boundary dislocation cores, as reported by by Eric R. Hoglund, Sokrates T. Pantelides, Patrick E. Hopkins, Jordan A. Hachtel, and co‐workers in article number 2208920 . Density‐functional‐theory calculations of thousand‐atom supercells show that the unique environment of atoms in the dislocation cores results in new vibrational modes that are highly localized and have energies in the Restrahlen band.