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Computationally assisted identification of functional inorganic materials
DOI:
10.1126/science.1226558
PMID:
23579498
Authors:
Matthew S.
Dyer
(University of Liverpool)
,
Christopher
Collins
(University of Liverpool)
,
Darren
Hodgeman
(University of Liverpool)
,
Philip
Chater
(Diamond Light Source)
,
Antoine
Demont
(University of Liverpool)
,
S.
Romani
(University of Liverpool)
,
Ruth
Sayers
(Imperial College London)
,
M. F.
Thomas
(University of Liverpool)
,
John
Claridge
(University of Liverpool)
,
George
Darling
(University of Liverpool)
,
Matthew
Rosseinsky
(University of Liverpool)
Co-authored by industrial partner:
No
Type:
Journal Paper
Journal:
Science
State:
Published (Approved)
Published:
April 2013
Abstract: 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 Y2.24Ba2.28Ca3.48Fe7.44Cu0.56O21, 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.
Diamond Keywords: Fuel Cells
Subject Areas:
Materials,
Chemistry,
Technique Development
Instruments:
I11-High Resolution Powder Diffraction
Other Facilities: HRPD at ISIS
Added On:
15/04/2013 13:18
Discipline Tags:
Energy Storage
Energy
Technique Development - Materials Science
Physical Chemistry
Energy Materials
Chemistry
Materials Science
Inorganic Chemistry
Technical Tags:
Diffraction
X-ray Powder Diffraction