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Phys Rev Lett. 2014 Jan 31;112(4):045502. Epub 2014 Jan 28.

Exploring the structural complexity of intermetallic compounds by an adaptive genetic algorithm.

Author information

  • 1Ames Laboratory-US Department of Energy, Ames, Iowa 50011, USA and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
  • 2Nebraska Center for Materials and Nanoscience and Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588, USA.
  • 3Ames Laboratory-US Department of Energy, Ames, Iowa 50011, USA and Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA.
  • 4Ames Laboratory-US Department of Energy, Ames, Iowa 50011, USA.

Abstract

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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