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Keywords: Structural phase transitions Jahn–Teller Electronic structure Density functional theory Ordered intermetallic alloys a b s t r a c t Both IrV and RhV crystallize in the ␣IrV structure, with a transition to the higher symmetry L1 0 structure at high temperature, or with the addition of excess Ir or Rh. Here we present evidence that this transition(More)
High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods with intelligent data mining and database construction, and exploiting the power of current supercomputer architectures, scientists generate, manage and analyse enormous data repositories for the(More)
We present an algorithm for generating all derivative superstructures—for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations.(More)
We present an algorithm for generating all derivative superstructures of a nonprimitive parent lattice. The algorithm has immediate application in important materials design problems such as modeling hexagonal-close-packed ͑hcp͒ alloys. Extending the work of Hart and Forcade ͓Phys. Rev. B 77, 224115 ͑2008͔͒ ͑which applies only to Bravais lattices͒, this(More)
Modern condensed-matter theory from first principles is highly successful when applied to materials of given structure-type or restricted unit-cell size. But this approach is limited where large cells or searches over millions of structure types become necessary. To treat these with first-principles accuracy, one 'coarse-grains' the many-particle(More)
Keywords: High-throughput Combinatorial materials science Ab initio AFLOW a b s t r a c t Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and nano-particle properties. The practical(More)
The widely accepted intuition that the important properties of solids are determined by a few key variables underpins many methods in physics. Though this reductionist paradigm is applicable in many physical problems, its utility can be limited because the intuition for identifying the key variables often does not exist or is difficult to develop. Machine(More)
The cluster expansion method provides a standard framework to map first-principles generated energies for a few selected configurations of a binary alloy onto a finite set of pair and many-body interactions between the alloyed elements. These interactions describe the energetics of all possible configurations of the same alloy, which can hence be readily(More)
  • Stefano Curtarolo, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kesong Yang, Richard H Taylor +7 others
  • 2012
Keywords: High-throughput Combinatorial materials science Ab initio AFLOW Materials genome initiative a b s t r a c t Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend(More)
Predicting from first-principles calculations whether mixed metallic elements phase-separate or form ordered structures is a major challenge of current materials research. It can be partially addressed in cases where experiments suggest the underlying lattice is conserved, using cluster expansion (CE) and a variety of exhaustive evaluation or genetic search(More)