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SUMMARY:Predicting the atomic structure of interfaces and extended defects
  using Ab Initio Random Structure Searching - Dr Georg Schusteritsch\, Uni
 versity of Cambridge 
DTSTART:20181018T131500Z
DTEND:20181018T141500Z
UID:TALK110380@talks.cam.ac.uk
CONTACT:Katarzyna Macieszczak
DESCRIPTION:First-principles structure prediction of crystalline solids is
  now routinely performed\, however the field of predicting the atomic stru
 cture of interfaces and extended defects from first-principles is still in
  its infancy. A detailed understanding of and ability to predict the atomi
 c structure of interfaces is however of crucial importance for many techno
 logies. Interfaces are very hard to predict due to the complicated geometr
 ies\, crystal orientations and possible non-stoichiometric conditions invo
 lved and provide a major challenge to structure prediction. I will present
  here how the ab initio random structure searching (AIRSS) method can be u
 sed to predict the atomic structure of interfaces. Our method relies on ge
 nerating random structures in the vicinity of the interface and relaxing t
 hem within the framework of density functional theory. The method is simpl
 e\, requiring only a small set of parameters\, and can be efficiently run 
 on modern parallel computer architectures. Examples of several interfaces 
 in technologically important materials will be presented\, including grain
  boundaries in 2D materials (graphene)\, as well as much more complex 3D s
 ystems such as grain boundaries in metals and transition metal oxides (SrT
 iO3\,\nTiO2). Direct comparison to experimental results will be made.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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