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Volume 211, 2018
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The Flexible Unit Structure Engine (FUSE) for probe structure-based composition prediction

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Abstract

Computationally led materials discovery requires efficient methods to generate either exact or approximate crystal structures that span the composition range of a chosen phase space. Here we present a new tool, the Flexible Unit Structure Engine (FUSE), for the generation of approximate ‘probe structures’ to predict regions of composition space where compounds can be experimentally realised. We then test FUSE by applying it to 42 compositions in the Y3+–Sr2+–Ti4+–O2− phase field. FUSE correctly identifies all of the target compounds in the regions of stability and identifies the exact crystal structure for 8 out of the 10 compositions.

Graphical abstract: The Flexible Unit Structure Engine (FUSE) for probe structure-based composition prediction

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Publication details

The article was received on 20 Feb 2018, accepted on 25 Apr 2018 and first published on 11 Jun 2018


Article type: Paper
DOI: 10.1039/C8FD00045J
Citation: Faraday Discuss., 2018,211, 117-131
  • Open access: Creative Commons BY license
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    The Flexible Unit Structure Engine (FUSE) for probe structure-based composition prediction

    C. Collins, G. R. Darling and M. J. Rosseinsky, Faraday Discuss., 2018, 211, 117
    DOI: 10.1039/C8FD00045J

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