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Complex Atomic-Scale Structures in Solids by a Combination of Theory and Microscopy

Published online by Cambridge University Press:  02 July 2020

S. T. Pantelides ,
S. J. Pennycook ,
M. F. Chisholm ,
A. Maiti ,
Y. Yan ,
F. Reboredo  and
M. Ferconi
S. T. Pantelides
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, TN37235 Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN37831
S. J. Pennycook
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, TN37235 Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN37831
M. F. Chisholm
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN37831
A. Maiti
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, TN37235 Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN37831 Present address: Molecular Simulations, Inc., 8 N. E. Executive Park, Burlington, MA01803
Y. Yan
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN37831
F. Reboredo
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, TN37235
M. Ferconi
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, TN37235
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Extract

Modern high-performance computers are now capable of calculations that can be used to determine the preferred atomic arrangements in complex systems. Both first-principles and semiempirical approaches have been developed with complementary capabilities. At the same time, powerful transmission electron microscopes have been developed that yield direct atomic-scale images of crystals and extended defects such as dislocations, grain boundaries and buried interfaces. This paper presents several examples where a synergistic approach combining theoretical results, Z-contrast scanning transmission electron microscopy, and spatially resolved electron energy loss spectroscopy (EELS) have led to the elucidation of complex atomic structures. In some cases, theory predicts, experiment confirms and expands and theory revisits; in other cases, observations come first and theory helps put together a comprehensive picture or goes beyond the original observations with new predictions. In both cases, equilibrium structures, impurity or stressinduced structural transformations, and dynamical processes such as diffusion, segregation or precipitation are elucidated in great detail.

Type
Spatially-Resolved Characterization of Interfaces in Materials
Information
Microscopy and Microanalysis , Volume 4 , Issue S2: Proceedings: Microscopy & Microanalysis '98, Microscopy Society of America 56th Annual Meeting, Microbeam Analysis Society 32nd Annual Meeting, Atlanta, Georgia July 12-16, 1998 , July 1998 , pp. 760 - 761
Copyright
Copyright © Microscopy Society of America

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References

References:

1.Maiti, A., Chisholm, M. F., Pennycook, S. J. and Pantelides, S. T., Phys Rev Lett. 11 1306 (1996).CrossRefGoogle Scholar
2.Yan, Y. et al, submitted to ScienceGoogle Scholar
3.Maiti, A. et al, submitted to Phys Rev LettsGoogle Scholar
4.Reboredo, F., Ferconi, M., and Pantelides, S. T., unpublishedGoogle Scholar