SusChEM: Design and Synthesis of Novel Magnetic Materials

Project Personnel

James Chelikowsky

Principal Investigator

University of Texas at Austin

Email

Kai Ming Ho

Iowa State University of Science and Technology

Email

David Sellmyer

University of Nebraska, Lincoln

Email

Cai-Zhuang Wang

Iowa State University of Science and Technology

Email

Xiaoshan Xu

University of Nebraska, Lincoln

Email

Funding Divisions

Division of Materials Research (DMR), Office of Advanced Cyberinfrastructure (OAC)

This research project will implement new, transformative strategies for the design of novel magnetic materials, with special focus on sustainable materials containing earth-abundant and inexpensive elements. The project will couple a strong experimental effort with recent theoretical advances in quantum modeling algorithms and software, data-mining techniques, and high-performance hardware to accomplish its objectives. Magnets play a crucial role in contemporary technologies. They are essential components in generators, computer hard drives, mobile devices, and in all electric motors. Because of their role in such devices, our economy depends significantly on the creation of better magnetic materials. This research will focus on the discovery of new phases with anisotropic structures, high magnetization, high Curie temperatures, high spin polarization, and high magnetic anisotropy. Materials with these properties will have important applications in ultra-small spintronics devices, new high-density data-storage schemes, and high-energy-product permanent magnet materials. The broader impact activities of the project will involve graduate education, maintaining contact with the private sector, and outreach to underrepresented groups and middle school students. Specially crafted activities will include the Alice in Wonderland, Nanocamp and STEM after school, and summer intern programs. The algorithms, code, and databases created in this research will be made available to other accelerated materials discovery efforts.

Publications

Accelerating the discovery of novel magnetic materials using machine learning–guided adaptive feedback
W. Xia, M. Sakurai, B. Balasubramanian, T. Liao, R. Wang, C. Zhang, H. Sun, K. Ho, J. R. Chelikowsky, D. J. Sellmyer, and C. Wang
11/14/2022
A modulated structure derived from the XA-type Mn2RuSn Heusler compound
X. Li, W. Zhang, R. Skomski, and D. Sellmyer
5/19/2022
Magnetic moments and spin structure in single-phase B20 Co1+xSi1−x (x = 0.043)
H. Wang, B. Balasubramanian, Y. Liu, R. Streubel, R. Pahari, T. K. Ekanayaka, E. Mishra, C. Klewe, P. Shafer, R. Dhall, R. Skomski, D. J. Sellmyer, and X. Xu
5/11/2022
Dative Epitaxy of Commensurate Monocrystalline Covalent van der Waals Moiré Supercrystal
M. Bian, L. Zhu, X. Wang, J. Choi, R. V. Chopdekar, S. Wei, L. Wu, C. Huai, A. Marga, Q. Yang, Y. C. Li, F. Yao, T. Yu, S. A. Crooker, X. M. Cheng, R. F. Sabirianov, S. Zhang, J. Lin, Y. Hou, and H. Zeng
3/22/2022
Berry-phase interpretation of thin-film micromagnetism
R. Skomski, B. Balasubramanian, A. Ullah, C. Binek, and D. J. Sellmyer
3/1/2022
Predicting magnetic anisotropy energies using site-specific spin-orbit coupling energies and machine learning: Application to iron-cobalt nitrides
T. Liao, W. Xia, M. Sakurai, R. Wang, C. Zhang, H. Sun, K. Ho, C. Wang, and J. R. Chelikowsky
2/7/2022
Peripheral chiral spin textures and topological Hall effect in CoSi nanomagnets
R. Pahari, B. Balasubramanian, A. Ullah, P. Manchanda, H. Komuro, R. Streubel, C. Klewe, S. R. Valloppilly, P. Shafer, P. Dev, R. Skomski, and D. J. Sellmyer
12/29/2021
Magnetism and topological Hall effect in antiferromagnetic Ru2MnSn-based Heusler compounds
W. Zhang, B. Balasubramanian, Y. Sun, A. Ullah, R. Skomski, R. Pahari, S. R. Valloppilly, X. Li, C. Wang, K. Ho, and D. J. Sellmyer
11/1/2021
Magnetic and electron transport properties of Co2Si nanomagnets
B. Balasubramanian, T. A. George, P. Manchanda, R. Pahari, A. Ullah, R. Skomski, and D. J. Sellmyer
2/5/2021
Discovering rare-earth-free magnetic materials through the development of a database
M. Sakurai, R. Wang, T. Liao, C. Zhang, H. Sun, Y. Sun, H. Wang, X. Zhao, S. Wang, B. Balasubramanian, X. Xu, D. J. Sellmyer, V. Antropov, J. Zhang, C. Wang, K. Ho, and J. R. Chelikowsky
11/11/2020
Spatial decomposition of magnetic anisotropy in magnets: Application to doped Fe16N2
Y. Sun, Y. Yao, M. C. Nguyen, C. Wang, K. Ho, and V. Antropov
10/22/2020
Chiral Magnetism and High-Temperature Skyrmions in B20-Ordered Co-Si
B. Balasubramanian, P. Manchanda, R. Pahari, Z. Chen, W. Zhang, S. Valloppilly, X. Li, A. Sarella, L. Yue, A. Ullah, P. Dev, D. A. Muller, R. Skomski, G. C. Hadjipanayis, and D. J. Sellmyer
2/6/2020
Synergistic computational and experimental discovery of novel magnetic materials
B. Balasubramanian, M. Sakurai, C. Wang, X. Xu, K. Ho, J. R. Chelikowsky, and D. J. Sellmyer
1/1/2020
Noncollinear spin structure in Fe3+xCo3xTi2 ( x=0,2,3 ) from neutron diffraction
H. Wang, B. Balasubramanian, R. Pahari, R. Skomski, Y. Liu, A. Huq, D. J. Sellmyer, and X. Xu
6/4/2019
Quantum phase transition and ferromagnetism in Co1+xSn
R. Pahari, B. Balasubramanian, R. Pathak, M. C. Nguyen, S. R. Valloppilly, R. Skomski, A. Kashyap, C. Wang, K. Ho, G. C. Hadjipanayis, and D. J. Sellmyer
5/28/2019
New Heusler compounds in Ni-Mn-In and Ni-Mn-Sn alloys
X. -. Li, W. -. Zhang, S. Valloppilly, and D. J. Sellmyer
5/23/2019
Room-temperature magnetic Heusler compound Fe2Ti0.5Co0.5Si with semiconducting behavior
Y. Jin, Y. Yang, S. Valloppilly, S. Liou, and D. J. Sellmyer
3/1/2019
Unusual perpendicular anisotropy in Co2TiSi films
Y. Jin, S. Valloppilly, P. Kharel, R. Pathak, A. Kashyap, R. Skomski, and D. J. Sellmyer
11/9/2018
Magnetocrystalline anisotropy in YCo5 and ZrCo5 compounds from first-principles real-space pseudopotentials calculations
M. Sakurai, S. Wu, X. Zhao, M. C. Nguyen, C. Wang, K. Ho, and J. R. Chelikowsky
8/24/2018
Influence of nitrogen dopants on the magnetization of Co3N clusters
M. Sakurai, X. Zhao, C. Wang, K. Ho, and J. R. Chelikowsky
2/6/2018

View All Publications

Research Highlights

Discovering Rare-earth-free Magnetic Materials
J. Chelikowsky , K. Ho, C. Wang, D. Sellmyer, X. Xu

Designing Materials to Revolutionize and Engineer our Future (DMREF)