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research article

Generalized convex hull construction for materials discovery

Anelli, Andrea  
•
Engel, Edgar A.  
•
Pickard, Chris J.
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2018
Physical Review Materials

Searching for novel materials involves identifying potential candidates and selecting those that have desirable properties and facile synthesis. It is relatively easy to generate large numbers of potential candidates, for instance, by computational searches or elemental substitution. The identification of synthesizable compounds, however, is a needle-in-a-haystack problem. Conventionally, the screening is based on a convex hull construction, which identifies structures stabilized by a particular thermodynamic constraint, such as pressure, chosen based on prior experimental evidence or intuition. We introduce a generalized convex hull framework that instead relies on data-driven coordinates, and represents the full structural diversity of the candidate compounds in an unbiased way. Its probabilistic construction addresses the inevitable uncertainty in input structure data and provides a superior measure of stability compared to the input (free) energies, that can, for instance, also be used to assist experimental crystal structure determination. It efficiently identifies candidates with high probabilities of being synthesizable and suggests the relevant experimentally realizable constraints, thereby providing a much needed starting point for the determination of viable synthetic pathways.

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Type
research article
DOI
10.1103/PhysRevMaterials.2.103804
Web of Science ID

WOS:000447936600001

Author(s)
Anelli, Andrea  
•
Engel, Edgar A.  
•
Pickard, Chris J.
•
Ceriotti, Michele  
Date Issued

2018

Published in
Physical Review Materials
Volume

2

Issue

10

Article Number

103804

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
FunderGrant Number

H2020

ERC 677013-HBMAP

Available on Infoscience
November 20, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/163263
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