Journal
PHYSICAL REVIEW LETTERS
Volume 112, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.112.045502
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Funding
- US Department of Energy-Energy Efficiency and Renewable Energy, Vehicles Technology Office, PEEM program
- US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering
- U.S. DOE by Iowa State University [DE-AC02-07CH11358]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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Solving the crystal structures of novel phases with nanoscale dimensions resulting from rapid quenching is difficult due to disorder and competing polymorphic phases. Advances in computer speed and algorithm sophistication have now made it feasible to predict the crystal structure of an unknown phase without any assumptions on the Bravais lattice type, atom basis, or unit cell dimensions, providing a novel approach to aid experiments in exploring complex materials with nanoscale grains. This approach is demonstrated by solving a long-standing puzzle in the complex crystal structures of the orthorhombic, rhombohedral, and hexagonal polymorphs close to the Zr2Co11 intermetallic compound. From our calculations, we identified the hard magnetic phase and the origin of high coercivity in this compound, thus guiding further development of these materials for use as high performance permanent magnets without rare-earth elements.
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