Journal article icon

Journal article

The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation

Abstract:

A genetic algorithm has been used to generate plausible crystal structures from the knowledge of only the unit cell dimensions and constituent elements. We successfully generate 38 known binary oxides and various known ternary oxides with the Perovskite, Pyrochlore and Spinel structures, from starting configurations which include no knowledge of the atomic arrangement in the unit cell. The quality of the structures is initially assessed using a cost function which is based on the bond valence...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1039/a901227c

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
Journal:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume:
1
Issue:
10
Pages:
2535-2542
Publication date:
1999-05-15
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
Source identifiers:
36975
Language:
English
Pubs id:
pubs:36975
UUID:
uuid:1ee3185e-359e-48db-a7b2-1c6f9df55706
Local pid:
pubs:36975
Deposit date:
2012-12-19

Terms of use


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP