Computationally Assisted Identification of Functional Inorganic Materials

Dyer, Matthew S ORCID: 0000-0002-4923-3003, Collins, Christopher ORCID: 0000-0002-0101-4426, Hodgeman, Darren, Chater, Philip A, Demont, Antoine, Romani, Simon, Sayers, Ruth, Thomas, Michael F, Claridge, John B ORCID: 0000-0003-4849-6714, Darling, George R ORCID: 0000-0001-9329-9993
et al (show 1 more authors) (2013) Computationally Assisted Identification of Functional Inorganic Materials. SCIENCE, 340 (6134). pp. 847-852.

[thumbnail of MDyer_Science_2013_Accepted.pdf] PDF
MDyer_Science_2013_Accepted.pdf - Author Accepted Manuscript

Download (1MB) | Preview
[thumbnail of MDyer_Science_2013_Accepted_SM.pdf] PDF
MDyer_Science_2013_Accepted_SM.pdf - Supporting information

Download (6MB) | Preview


The design of complex inorganic materials is a challenge because of the diversity of their potential structures. We present a method for the computational identification of materials containing multiple atom types in multiple geometries by ranking candidate structures assembled from extended modules containing chemically realistic atomic environments. Many existing functional materials can be described in this way, and their properties are often determined by the chemistry and electronic structure of their constituent modules. To demonstrate the approach, we isolated the oxide Y(2.24)Ba(2.28)Ca(3.48)Fe(7.44)Cu(0.56)O21, with a largest unit cell dimension of over 60 angstroms and 148 atoms in the unit cell, by using a combination of this method and experimental work and show that it has the properties necessary to function as a solid oxide fuel-cell cathode.

Item Type: Article
Additional Information: ## TULIP Type: Articles/Papers (Journal) ## official_url:
Uncontrolled Keywords: functional inorg material identification computation, barium calcium copper iron yttrium oxide fuel cell cathode
Subjects: ?? QA75 ??
?? QD ??
Divisions: Faculty of Science and Engineering > School of Engineering
Faculty of Science and Engineering > School of Physical Sciences
Depositing User: Symplectic Admin
Date Deposited: 01 Aug 2013 09:33
Last Modified: 16 Dec 2022 04:39
DOI: 10.1126/science.1226558
Publisher's Statement : This is the author’s version of the work. It is posted here by permission of the AAAS for personal use, not for redistribution. The definitive version was published in Science volume 340 on 17 May 2013, DOI: 10.1126/science.1226558.
Related URLs: