Impurity-Induced Structural Transformation of a MgO Grain Boundary

Journal Article · Thu Oct 01 00:00:00 EDT 1998 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.81.3675· OSTI ID:663748

Yan, Y; Chisholm, M F; Duscher, G; Maiti, A; Pennycook, S J; Pantelides, S T ^[1]; Maiti, A; Pantelides, S T ^[2]; Duscher, G ^[3]

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1. Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6031 (United States)
2. Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States)
3. Department of Physics, University of Illinois at Chicago, 845 West Taylor Street, Chicago, Illinois 60607-7059 (United States)

A combination of atomic-resolution Z -contrast imaging and first-principles density-functional calculations are used to establish that Ca impurities segregating to particular atomic columns in MgO grain boundaries induce a structural transformation. The presence of Ca in the boundary structure is independently confirmed by electron energy loss spectroscopy. The calculated electronic structure indicates that stabilization of the new boundary structure by Ca is a mechanical rather than an electronic effect. {copyright} {ital 1998} {ital The American Physical Society }

• Research Organization: Oak Ridge National Laboratory
• DOE Contract Number: AC05-96OR22464
• OSTI ID: 663748
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 17 Vol. 81; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
CALCIUM
CRYSTAL STRUCTURE
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
GRAIN BOUNDARIES
IMPURITIES
MAGNESIUM COMPOUNDS
MAGNESIUM OXIDES
OXYGEN COMPOUNDS