Three-dimensional coordinates of individual atoms in materials revealed by electron tomography

Rui Xu; Chien Chun Chen; Li Wu; M. C. Scott; W. Theis; Colin Ophus; Matthias Bartels; Yongsoo Yang; Hadi Ramezani-Dakhel; Michael R. Sawaya; Hendrik Heinz; Laurence D. Marks; Peter Ercius; Jianwei Miao

doi:10.1038/nmat4426

Three-dimensional coordinates of individual atoms in materials revealed by electron tomography

Rui Xu, Chien Chun Chen, Li Wu, M. C. Scott, W. Theis, Colin Ophus, Matthias Bartels, Yongsoo Yang, Hadi Ramezani-Dakhel, Michael R. Sawaya, Hendrik Heinz, Laurence D. Marks, Peter Ercius, Jianwei Miao^*

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

157 Scopus citations

Abstract

Crystallography, the primary method for determining the 3D atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography represent a global average of many unit cells in a crystal. Here, we report, for the first time, the determination of the 3D coordinates of thousands of individual atoms and a point defect in a material by electron tomography with a precision of ∼19 pm, where the crystallinity of the material is not assumed. From the coordinates of these individual atoms, we measure the atomic displacement field and the full strain tensor with a 3D resolution of ∼1nm³ and a precision of ∼10^-3, which are further verifiedby density functional theory calculationsandmolecular dynamics simulations. The ability to precisely localize the 3D coordinates of individual atoms in materials without assuming crystallinity is expected to find important applications in materials science, nanoscience,physics, chemistryandbiology.

Original language	English (US)
Pages (from-to)	1099-1103
Number of pages	5
Journal	Nature materials
Volume	14
Issue number	11
DOIs	https://doi.org/10.1038/nmat4426
State	Published - Nov 1 2015

Funding

We thank U. Dahmen, J. Du, L. Deng, E. J. Kirkland, R. F. Bruinsma and L. A. Vese for stimulating discussions. This work was primarily supported by the Office of Basic Energy Sciences of the US Department of Energy (Grant No. DE-FG02-13ER46943). This work was partially supported by NSF (DMR-1437263 and DMR-0955071) as well as ONR MURI (N00014-14-1-0675). L.D.M. acknowledges support from the DOE (Grant No. DE-FG02-01ER45945). ADF-STEM imaging was performed on TEAM I at the Molecular Foundry, which is supported by the Office of Science, Office of Basic Energy Sciences of the US Department of Energy under Contract No. DE-AC02—05CH11231. H.R.-D. and H.H. acknowledge the allocation of computing resources at the Ohio Supercomputer Center.

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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abstract = "Crystallography, the primary method for determining the 3D atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography represent a global average of many unit cells in a crystal. Here, we report, for the first time, the determination of the 3D coordinates of thousands of individual atoms and a point defect in a material by electron tomography with a precision of ∼19 pm, where the crystallinity of the material is not assumed. From the coordinates of these individual atoms, we measure the atomic displacement field and the full strain tensor with a 3D resolution of ∼1nm3 and a precision of ∼10-3, which are further verifiedby density functional theory calculationsandmolecular dynamics simulations. The ability to precisely localize the 3D coordinates of individual atoms in materials without assuming crystallinity is expected to find important applications in materials science, nanoscience,physics, chemistryandbiology.",

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AU - Bartels, Matthias

AU - Yang, Yongsoo

AU - Ramezani-Dakhel, Hadi

AU - Sawaya, Michael R.

AU - Heinz, Hendrik

AU - Marks, Laurence D.

AU - Ercius, Peter

AU - Miao, Jianwei

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Three-dimensional coordinates of individual atoms in materials revealed by electron tomography

Abstract

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