Collaborative Research for the Design and Synthesis of Novel Magnetic Materials

Collaborative PIs:

• James R. Chelikowsky (University of Texas at Austin)
• Kai-Ming Ho (Iowa State University)
• Cai-Zhuang Wang (Iowa State University)
• David Sellmyer (University of Nebraska)
• Xiaoshan Xu (University of Nebraska)

Project Scope

This collaborative research project implements new, transformative strategies for the design of novel magnetic materials, with special focus on sustainable materials containing earth-abundant and inexpensive elements. The project couples 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, and this research focuses on the discovery of new Fe-Co-X phases with anisotropic structures, high magnetization, high Curie temperatures, high spin polarization and high magnetic anisotropy.

Relevance to MGI

The technical design and synthesis of new magnetic materials is a formidable problem, especially so given the myriads of possible combinations of composition and structure. This research uses computationally driven phase-diagram explorations and materials-structure prediction coupled with experiment to identify materials with desirable properties for magnetic applications. A new adaptive genetic algorithm coupled to first-principle codes is used for structure and property searches. The algorithm possesses the speed and efficiency of classical simulations, while maintaining the accuracy of quantum-based simulations. Concurrent, experimental research involves novel synthetic techniques and a comprehensive set of characterization methods.