Accelerated discovery of two new structure types in a complex inorganic phase field

Collins, Chris, Dyer, Matthew, Pitcher, Michael, Whitehead, George, Zanella, Marco, Mandal, Pranab, Claridge, John, Darling, George and Rosseinsky, Matthew (2015) Accelerated discovery of two new structure types in a complex inorganic phase field. [Data Collection]

Collection description

Today, we find new materials by systematic experimental investigation of the phases that form by combining the elements. But this is too slow in the face of the vast number of possible materials compositions. “Big data” computational approaches calculate possible materials based on known crystal structures, but can only find analogues, not truly new structures. We have developed a computational tool that combines ab initio prediction with chemical understanding to efficiently direct experimental work into a region of a five-element composition space where two new structures are then found. This approach is applicable to materials discovery across the periodic table, now.

Keywords: Materials Chemistry, EMMA, Perovskite, Melilite
Divisions: Faculty of Science and Engineering > School of Physical Sciences
Depositing User: Chris Collins
Date Deposited: 15 May 2017 09:29
Last Modified: 31 May 2017 13:52
URI: http://datacat.liverpool.ac.uk/id/eprint/82

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