SusChEM: Design and Synthesis of Novel Magnetic Materials

Project Personnel

James Chelikowsky

Principal Investigator

University of Texas, Austin

Email

Cai-Zhuang Wang

Iowa State University

Email

Kai Ming Ho

Iowa State University

Email

Xiaoshan Xu

University of Nebraska, Lincoln

Email

David Sellmyer

University of Nebraska, Lincoln

Email

Funding Divisions

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

The technical design and synthesis of new magnetic materials is an intimidating problem, especially because of the huge numbers of possible combinations of composition and structure. This research will use computationally nonequilibrium explorations and materials-structure prediction coupled with experiment to identify materials with desirable properties. An adaptive genetic algorithm coupled to first-principle codes specifically designed for magnetic properties will be used for structure and property searches. The algorithm will possess the speed and efficiency of classical simulations, while maintaining the accuracy of quantum-based simulations. Concurrent, experimental research will involve novel synthetic techniques and a comprehensive set of characterization methods. With guidance from theory, nonequilibrium processes will be employed to generate transitional-metal-rich (stable and metastable) material phases, including inert-gas condensation techniques, and sputtering methods to synthesize nanoscale clusters and particles, and ultra-fast quenching from the melt to produce bulk materials for sustainable technologies. Comprehensive structural characterization of these material phases will be performed with x-ray and neutron diffraction, and high-resolution electron microscopy; magnetic and electronic-structure studies will be pursued with magnetization, x-ray magnetic circular dichroism and other methods. The characterization of these material phases is key to validate and verify theoretical work, and provide strategies for the synthesis of new materials. The PIs also plan to release our codes for the magnetic and structural properties of clusters and solids, named PARSEC and AGA, respectively, as open source and build a user community around the language by ensuring that interested researchers are able to contribute to our codebase. This will allow a wider growth of the project. This aspect is of special interest to the software cluster in the Office of Advanced Cyberinfrastructure, which has provided co-funding for this award.