Complex Nanofeatures in Crystals: Theory and Experiment Meet in the Cloud

Project Personnel

Simon J. L. Billinge

Principal Investigator

Columbia University in the City of New York

Email

Jonathan Owen

Columbia University in the City of New York

Email

Alex Zunger

University of Colorado at Boulder

Email

Qiang Du

Columbia University in the City of New York

Email

Funding Divisions

Division of Materials Research (DMR), Civil, Mechanical and Manufacturing Innovation (CMMI), Office of Advanced Cyberinfrastructure (OAC), Division of Mathematical Sciences (DMS)

The project will combine computation to predict, synthesis to make, and x-ray and neutron local structure characterization to validate the predictions, an approach that embodies the Materials Genomics philosophy and applies it to polymorphous network materials (PNMs).  Quantum mechanical density functional theory (DFT) calculations will be applied to supercells of transition metal oxides and chalcogenides that are sufficiently large to support the PNM effect, to see if nanostructured distortions can lower the total energy. These will be applied to classes of known materials, such as hybrid organic-inorganic halides, to search for and characterize the nature of the PNM distortions. The most promising materials will be synthesized and characterized using pair distribution function (PDF) analysis, a diffraction method sensitive to the local distortions. A computational infrastructure will be built that will save results, both theoretical and experimental, to databases for later mining. The infrastructure will be made available to the community to carry out their own computational 'experiments'.

Publications

Scanning Nano-Structure Electron Microscopy - Hidden Potential for Evolving Systems
Y. Rakita, J. Hart, P. P. Das, S. Nicolopoulos3, S. Shahrezaei4, S. N. Mathaudhu, M. Taheri, and S. Billinge
7/1/2024
ClusterFinder: a fast tool to find cluster structures from pair distribution function data
A. S. Anker, U. Friis-Jensen, F. L. Johansen, S. J. L. Billinge, and K. M. Ø. Jensen
2/29/2024
Correlating the structural transformation and properties of ZIF-67 during pyrolysis, towards electrocatalytic oxygen evolution
S. Frank, M. Folkjær, M. L. N. Nielsen, M. J. Marks, H. S. Jeppesen, M. Ceccato, S. J. L. Billinge, J. Catalano, and N. Lock
1/1/2024
An Amorphous Phase Precedes Crystallization: Unraveling the Colloidal Synthesis of Zirconium Oxide Nanocrystals
R. Pokratath, L. Lermusiaux, S. Checchia, J. P. Mathew, S. R. Cooper, J. K. Mathiesen, G. Landaburu, S. Banerjee, S. Tao, N. Reichholf, S. J. L. Billinge, B. Abécassis, K. M. Ø. Jensen, and J. De Roo
4/24/2023
DeepStruc: towards structure solution from pair distribution function data using deep generative models
E. T. S. Kjær, A. S. Anker, M. N. Weng, S. J. L. Billinge, R. Selvan, and K. M. Ø. Jensen
1/1/2023
Extracting structural motifs from pair distribution function data of nanostructures using explainable machine learning
A. S. Anker, E. T. S. Kjær, M. Juelsholt, T. L. Christiansen, S. L. Skjærvø, M. R. V. Jørgensen, I. Kantor, D. R. Sørensen, S. J. L. Billinge, R. Selvan, and K. M. Ø. Jensen
10/1/2022
Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis
S. H. Skjærvø, M. A. Karlsen, R. Comin, and S. J. L. Billinge
9/1/2022
Towards a machine-readable literature: finding relevant papers based on an uploaded powder diffraction pattern
B. Özer, M. A. Karlsen, Z. Thatcher, L. Lan, B. McMahon, P. R. Strickland, S. P. Westrip, K. S. Sang, D. G. Billing, D. B. Ravnsbæk, and S. J. L. Billinge
8/19/2022
In Situ Studies of the Formation of Tungsten and Niobium Oxide Nanoparticles: Towards Automated Analysis of Reaction Pathways from PDF Analysis using the Pearson Correlation Coefficient
E. T. S. Kjær, O. Aalling‐Frederiksen, L. Yang, N. K. Thomas, M. Juelsholt, S. J. L. Billinge, and K. M. Ø. Jensen
8/3/2022
Superconducting HfO2-added solution-derived YBa2Cu3O7 nanocomposite films: the effect of colloidal nanocrystal shape and crystallinity on pinning mechanism
H. Rijckaert, M. Malmivirta, S. Banerjee, S. J. L. Billinge, H. Huhtinen, P. Paturi, K. De Buysser, and I. Van Driessche
6/30/2022
Intrinsic local symmetry breaking in nominally cubic paraelectric BaTiO3
X. Zhao, O. I. Malyi, S. J. L. Billinge, and A. Zunger
6/10/2022
Recent advances and applications of deep learning methods in materials science
K. Choudhary, B. DeCost, C. Chen, A. Jain, F. Tavazza, R. Cohn, C. W. Park, A. Choudhary, A. Agrawal, S. J. L. Billinge, E. Holm, S. P. Ong, and C. Wolverton
4/5/2022
Mechanistic Insight into the Precursor Chemistry of ZrO2and HfO2Nanocrystals; towards Size-Tunable Syntheses
R. Pokratath, D. Van den Eynden, S. R. Cooper, J. K. Mathiesen, V. Waser, M. Devereux, S. J. L. Billinge, M. Meuwly, K. M. Ø. Jensen, and J. De Roo
3/9/2022
Piezoelectricity in nominally centrosymmetric phases
O. Aktas, M. Kangama, G. Linyu, G. Catalan, X. Ding, A. Zunger, and E. K. H. Salje
12/27/2021
Autonomous experimentation systems for materials development: A community perspective
E. Stach, B. DeCost, A. G. Kusne, J. Hattrick-Simpers, K. A. Brown, K. G. Reyes, J. Schrier, S. Billinge, T. Buonassisi, I. Foster, C. P. Gomes, J. M. Gregoire, A. Mehta, J. Montoya, E. Olivetti, C. Park, E. Rotenberg, S. K. Saikin, S. Smullin, V. Stanev, and B. Maruyama
9/1/2021
Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking
Z. Wang, X. Zhao, R. Koch, S. J. L. Billinge, and A. Zunger
12/9/2020

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Research Highlights

Designing Materials to Revolutionize and Engineer our Future (DMREF)