Details

Autor(en) / Beteiligte

• Dyer, Matthew S.
• Collins, Christopher
• Hodgeman, Darren
• Chater, Philip A.
• Demont, Antoine
• Romani, Simon
• Sayers, Ruth
• Thomas, Michael F.
• Claridge, John B.
• Darling, George R.
• Rosseinsky, Matthew J.

Titel

Computationally Assisted Identification of Functional Inorganic Materials

Ist Teil von

• Science (American Association for the Advancement of Science), 2013-05, Vol.340 (6134), p.847-852

Ort / Verlag

Washington, DC: American Association for the Advancement of Science

Erscheinungsjahr

2013

Quelle

American Association for the Advancement of Science

Beschreibungen/Notizen

• 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.