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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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Article information


Submitted
20 Feb 2018
Accepted
25 Apr 2018
First published
11 Jun 2018

This article is Open Access

Faraday Discuss., 2018,211, 117-131
Article type
Paper

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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