Disordered Materials: I
FOCUS · MAR-G50 · ID: 3103910
Presentations
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Exploring Sampling and Size Effects in DFT Investigation of High Entropy Oxides
ORAL
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Publication: Probabilistic Analysis of High-Entropy Oxides
Presenters
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Grace A Chamberlain
- James Madison University
Authors
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Grace A Chamberlain
- James Madison University
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Lily Jade Joyce
- Rensselaer Polytechnic Institute
- James Madison University
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Kendra L Letchworth-Weaver
- James Madison University
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Scaling cluster expansion models to large and challenging composition spaces
ORAL
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Presenters
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Michael J Waters
- Northwestern University
Authors
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Michael J Waters
- Northwestern University
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Nathan C Smith
- Northwestern University
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Christopher M Wolverton
- Northwestern University
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James M Rondinelli
- Northwestern University
- Northwestern University, Department of Materials Science and Engineering
- Department of Material Science and Engineering, Northwestern University
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Exploring Sustainable High-Entropy Magnetic Materials Using Active Learning
ORAL
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Presenters
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Timothy Corbett
- Georgetown University
Authors
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Timothy Corbett
- Georgetown University
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dinesh bista
- Georgetown University
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Willie B Beeson
- Georgetown University
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Jerome Jackson
- STFC Daresbury Laboratory
- Scientific Computing Department, STCF Daresbury Laboratory
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Amy Y Liu
- Georgetown University
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Kai Liu
- Georgetown University
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Gen Yin
- Georgetown University
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Atomic Short-Range Order in High-Entropy Alloys: Concentration Waves in the Multicomponent Setting
ORAL · Invited
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Publication: 1. C. D. Woodgate, J. B. Staunton, Phys. Rev. B 105, 115124 (2022).
2. C. D. Woodgate, J. B. Staunton, Phys. Rev. Mater. 7, 013801 (2023).
3. C. D. Woodgate, D. Hedlund, L. H. Lewis, J. B. Staunton, Phys. Rev. Mater. 7, 053801 (2023).
4. C. D. Woodgate, J. B. Staunton, J. Appl. Phys. 135, 135106 (2024).
5. L. Shenoy, C. D. Woodgate, J. B. Staunton, A. P. Bartók, C. S. Becquart, C. Domain, J. R. Kermode, Phys. Rev. Mater. 8, 033804 (2024).
6. C. D. Woodgate, G. A. Marchant, L. B. Pártay, J. B. Staunton, arXiv:2404.13173.Presenters
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Christopher D Woodgate
- University of Bristol
Authors
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Christopher D Woodgate
- University of Bristol
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Julie B Staunton
- University of Warwick
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Complex short-range order in Si-Ge-Sn alloys revealed by machine-learning potential and modeling-assisted experimental characterization
ORAL
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Presenters
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Xiaochen Jin
- George Washington University
Authors
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Xiaochen Jin
- George Washington University
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Shunda Chen
- George Washington University
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Shang Liu
- Dartmouth College
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Jifeng Liu
- Dartmouth College
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Tianshu Li
- George Washington University
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Short-range order in semiconductor alloys: does it exist or matter?
ORAL
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Publication: (1) Cao, B.; Chen, S.; Jin, X.; Liu, J.; Li, T. Short-Range Order in GeSn Alloy. ACS Appl. Mater. Interfaces 2020, 12, 57245–57253. https://doi.org/10.1021/acsami.0c18483.
(2) Jin, X.; Chen, S.; Li, T. Coexistence of Two Types of Short-Range Order in Si–Ge–Sn Medium-Entropy Alloys. Commun Mater 2022, 3 (1), 66. https://doi.org/10.1038/s43246-022-00289-5.
(3) Liang, Y.; Chen, S.; Jin, X.; West, D.; Yu, S.-Q.; Li, T.; Zhang, S. Group IV Topological Quantum Alloy and the Role of Short-Range Order: The Case of Ge-Rich Ge1–XPbx. npj Comput. Mater. 2024, 10 (1), 82. https://doi.org/10.1038/s41524-024-01271-0.
(4) Chen, S.; Jin, X.; Zhao, W.; Li, T. Intricate Short-Range Order in GeSn Alloys Revealed by Atomistic Simulations with Highly Accurate and Efficient Machine-Learning Potentials. Phys. Rev. Mater. 2024, 8 (4), 043805. https://doi.org/10.1103/physrevmaterials.8.043805.
(5) Liu, S.; et al. Atomistic short-range order in SiGeSn alloys, under review, https://doi.org/10.21203/rs.3.rs-4909892/v1
(6) Vogl, L,; et al. Identification of short-range order motifs, under review.
Presenters
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Tianshu Li
- George Washington University
Authors
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Tianshu Li
- George Washington University
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Shunda Chen
- George Washington University
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Xiaochen Jin
- George Washington University
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Lilian Vogl
- University of California, Berkeley
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Andrew M Minor
- University of California, Berkeley
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Shang Liu
- Dartmouth College
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Jifeng Liu
- Dartmouth College
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Predicting the Curie temperature of magnetic materials across chemistries and structures
ORAL
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Publication: M. A. Brännvall, G. Persson, L. Casillas-Trujillo, R. Armiento, and B. Alling, arXiv preprint arXiv:2406.02084 [cond-mat.mtrl-sci], 2024. Available: https://doi.org/10.48550/arXiv.2406.02084. (accepted for Physical Review Materials)
Presenters
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Marian Arale Brännvall
- Linköping University
Authors
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Marian Arale Brännvall
- Linköping University
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Gabriel Rolf Erik Persson
- Linkoping University
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Luis Casillas Trujillo
- Technische Universität Wien
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Rickard Armiento
- Linkoping University
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Björn Alling
- Linköping Univerity
- Linköping University
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Effects of chemical short-range order on the percolation model of passivation for binary alloys
ORAL
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Publication: Roy, A., Sieradzki, K., Rondinelli, J. M., & McCue, I. D. (2024). Effect of chemical short-range order and percolation on passivation in binary alloys. Physical Review B, 110(8), 085420.
Presenters
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Abhinav Roy
- Northwestern University
Authors
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Abhinav Roy
- Northwestern University
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Karl Sieradzki
- Arizona State University
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James M Rondinelli
- Northwestern University
- Northwestern University, Department of Materials Science and Engineering
- Department of Material Science and Engineering, Northwestern University
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Ian D McCue
- Northwestern University
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Small data-driven study of two-dimensional ordering in rutile oxyfluorides
ORAL
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Publication: Nathan, S. S., Puggioni, D., & Rondinelli, J. M. (2024). Peierls-like distortion drives anion ordering in rutile TiOF. Physical Review Materials, 8(5), 054602
Presenters
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Siddhartha S Nathan
- Northwestern University
Authors
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Siddhartha S Nathan
- Northwestern University
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James Cumby
- University of Edinburgh
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James M Rondinelli
- Northwestern University
- Northwestern University, Department of Materials Science and Engineering
- Department of Material Science and Engineering, Northwestern University
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Towards Accurate Prediction of Configurational Disorder Properties in Materials using Graph Neural Networks
ORAL
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Publication: Fang, Z., Yan, Q. Towards accurate prediction of configurational disorder properties in materials using graph neural networks. npj Comput Mater 10, 91 (2024).
Presenters
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Zhenyao Fang
- Northeastern University
Authors
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Zhenyao Fang
- Northeastern University
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Qimin Yan
- Northeastern University
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Typical Medium Dynamical Cluster Studies of the Role of Spin-Orbit Coupling in 2D Disordered Electronic Systems
ORAL
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Presenters
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Yongtai Li
- Lehigh University
Authors
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Yongtai Li
- Lehigh University
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GOUR JANA
- Lehigh University
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Chinedu E Ekuma
- Lehigh University
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Wannier-Function-Based Translation-Invariant Computation of Orbital Magnetization and Spin Hall Conductivity
ORAL
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Presenters
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Seung-Ju Hong
- Seoul Natl Univ
Authors
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Seung-Ju Hong
- Seoul Natl Univ
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Cheol-Hwan Park
- Seoul National University
- Seoul Natl Univ
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Symmetry-driven sampling of atomic geometries for alloy nanocrystal simulations
ORAL
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Presenters
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Erick I Hernandez Alvarez
- University of Illinois at Urbana-Champaign
- University of Illinois Urbana-Champaign
Authors
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Erick I Hernandez Alvarez
- University of Illinois at Urbana-Champaign
- University of Illinois Urbana-Champaign
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Andrew M Smith
- University of Illinois Urbana-Champaign
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Andre Schleife
- University of Illinois at Urbana-Champaign
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