Deciphering chemical order/disorder and material

properties at the single-atom level

[The experimental data, image reconstruction and data analysis source codes for Y. Yang, C.-C. Chen, M. C. Scott, C. Ophus, R. Xu, A. Pryor Jr., L. Wu, F. Sun, W. Theis, J. Zhou, M. Eisenbach, P. R. C. Kent, R. F. Sabirianov, H. Zeng, P. Ercius and J. Miao, “Deciphering chemical order/disorder and material properties at the single-atom level”, Nature 542, 75-79 (2017).]

Posted on Fabruary 1, 2017

Correlating 3D arrangements of atoms and defects with material properties and functionality forms the core of several scientific disciplines. Here, we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle to correlate 3D atomic arrangements and chemical order/disorder with material properties at the single-atom level. We identify rich structural variety and chemical order/disorder including 3D atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show for the first time that experimentally measured 3D atomic coordinates and chemical species with 22 pm precision can be used as direct input for first-principles calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. This work not only opens the door to determining 3D atomic arrangements and chemical order/disorder of a wide range of nanostructured materials with high precision, but also will transform our understanding of structure-property relationships at the fundamental level.

To facilitate those who are interested in our work, we make the data, image reconstruction and data analysis source codes in Matlab freely available below.

1)         Download 68 raw experimental projections.

2)         Download 68 denoised and aligned experimental projections by applying the Block-Matching and
            3D filtering (BM3D) algorithm.

3)         Download the 3D reconstruction of the 68 denoised experimental projections using the
            GENeralized Fourier Iterative Reconstruction (GENFIRE) algorithm. Download the Matlab
            source code for GENFIRE v1 with a tutorial and the refined angles. A more user-friendly version
            of the software package with a graphical user interface is posted here (GENFIRE v2).

4)         Download the source code to trace atomic positions from the 3D reconstruction.

5)         Download the source code to classify atomic species.

6)         Download the traced and classified 3D atomic model.

7)         Download the source code to refine the atomic model.

8)         Download the final 3D atomic model after refinement.

If you use any of the above data and source codes in your publications and/or presentations, we request you cite our paper: Y. Yang, C.-C. Chen, M. C. Scott, C. Ophus, R. Xu, A. Pryor Jr., L. Wu, F. Sun, W. Theis, J. Zhou, M. Eisenbach, P. R. C. Kent, R. F. Sabirianov, H. Zeng, P. Ercius and J. Miao, “Deciphering chemical order/disorder and material properties at the single-atom level”, Nature 542, 75-79 (2017).

This document was prepared by Yongsoo Yang and John Miao in the Department of Physics & Astronomy and California NanoSystems Institute, University of California, Los Angeles, California, 90095, USA. Email: miao@physics.ucla.edu.