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Computationally Assisted Identification of Functional Inorganic Materials

DOI: 10.1126/science.1226558 DOI Help
PMID: 23579498 PMID Help

Authors: M. S. Dyer (University of Liverpool) , C. 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.

Subject Areas: Materials


Instruments: I11-High Resolution Powder Diffraction