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Magnetic Materials Discovery

Personnel

Project Leader(s):
Duane Johnson

Principal Investigators:
Paul Canfield, Bruce Harmon, Duane Johnson, Adam Kaminski, Thomas Lograsso

Overview

Magnetic materials are essential in electrical generators using wind, water, and even carbon based fuels.  Magnets are also essential in motors for vehicles and other electro-mechanical devices, including levitators.  A long-term goal of this project is the discovery of new magnetic materials with enhanced properties relevant for higher efficiency in energy production and utilization, and the creation of alternatives for current materials that may face supply issues.  This effort will be a prototype for future materials discovery campaigns focused on other properties. It will be accelerated by the development and integration of computational tools and strategies for materials discovery tightly coupled to a strong experimental synthesis and characterization effort.  The materials palette used to develop new magnetic materials will include d and f-electron elements and also volatile light elements, allowing us to reach into less-explored material composition spaces.  The materials informatics strategies, theoretical algorithms, and computational tools implemented will be generic, so that data base knowledge accumulated and searching algorithms developed will serve as a foundation for materials discovery efforts aimed at other strategic properties.   These tools will also be used in the pursuit of fundamental science questions in magnetism.

Highlights
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Publications

2012
Kim M G; Lamsal J; Heitmann T W; Tucker G S; Pratt D K; Khan S N; Lee Y B; Alam A; Thaler A; Ni N; Ran S; Bud'ko S L; Marty K J; Lumsden M D; Canfield P C; Harmon B N; Johnson D D; Kreyssig A; McQueeney R J; Goldman A I . 2012. Effects of Transition Metal Substitutions on the Incommensurability and Spin Fluctuations in BaFe2As2 by Elastic and Inelastic Neutron Scattering. Physical Review Letters. 109:167003. abstract
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Bao L H; He L; Meyer N; Kou X F; Zhang P; Chen Z G; Fedorov A V; Zou J; Riedemann T M; Lograsso T A; Wang K L; Tuttle G; Xiu F X . 2012. Weak Anti-localization and Quantum Oscillations of Surface States in Topological Insulator Bi2Se2Te. Scientific Reports. 2:726. abstract
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Chouhan R K; Alam A; Ghosh S; Mookerjee A . 2012. Ab initio study of the phonon spectrum, entropy and lattice heat capacity of disordered Re-W alloys. Journal of Physics-Condensed Matter. 24:375401. abstract
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Jiang R; Wang L L; Huang M L; Dhaka R S; Johnson D D; Lograsso T A; Kaminski A . 2012. Reversible tuning of the surface state in a pseudobinary Bi-2(Te-Se)(3) topological insulator. Physical Review B. 86:085112. abstract
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Alam A; Johnson D D . 2012. Structural properties and relative stability of (meta)stable ordered, partially ordered, and disordered Al-Li alloy phases. Physical Review B. 85:144202. abstract
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2011
Alam A; Wilson B G; Johnson D D . 2011. Accurate and fast numerical solution of Poisson's equation for arbitrary, space-filling Voronoi polyhedra: Near-field corrections revisited. Physical Review B. 84:205106. abstract
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Yan J-Q; Xing Q; Jensen B; Xu H; Dennis K W; McCallum R W; Lograsso T A . 2011. Contamination from Magnetic Starting Materials in Flux-grown Single Crystals of RFeAsO Superconductors. Physical Review B. 84:012501. abstract
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Wang L L; Johnson D D . 2011. Ternary tetradymite compounds as topological insulators. Physical Review B. 83:241309. abstract
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