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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)

- Stefano Curtarolo, Gus L W Hart, Marco Buongiorno Nardelli, Natalio Mingo, Stefano Sanvito, Ohad Levy
- Nature materials
- 2013

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)

Keywords: Alloys Cluster expansion Derivative structures Enumeration Ag–Pt Silver–platinum a b s t r a c t We present an algorithm for generating derivative superstructures for large unit cells at a fixed concentration. The algorithm is useful when partial crystallographic information of an ordered phase is known. This extension of the original algorithm… (More)

- Gus L W Hart, Volker Blum, Michael J Walorski, Alex Zunger
- Nature materials
- 2005

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)

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)

Many measurable properties of crystalline binary A 1−x B x alloys, such as phase diagrams and excess thermodynamic functions, could be predicted via lattice statistical mechanics methods if one knew the 'configurational energy'. The latter describes the energy at T = 0 for each of the 2 N possible occupation patterns of the N lattice sites by an A or a B… (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)

- Ohad Levy, Gus L W Hart, Stefano Curtarolo
- Journal of the American Chemical Society
- 2010

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)

- Ohad Levy, Michal Jahnátek, Roman V Chepulskii, Gus L W Hart, Stefano Curtarolo
- Journal of the American Chemical Society
- 2011

Rhenium is an important alloying agent in catalytic materials and superalloys, but the experimental and computational data on its binary alloys are sparse. Only 6 out of 28 Re transition-metal systems are reported as compound-forming. Fifteen are reported as phase-separating, and seven have high-temperature disordered σ or χ phases. Comprehensive… (More)