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SUMMARY:Solid State Seminar Series: &quot\;Crystal structure prediction fo
 r next-generation battery anodes&quot\; - Matthew Evans (Department of Phy
 sics\, University of Cambridge)
DTSTART:20171116T150000Z
DTEND:20171116T153000Z
UID:TALK95539@talks.cam.ac.uk
CONTACT:Sharon Connor
DESCRIPTION:Contemporary battery anodes rely on intercalation to store the
  active ion\, typically lithium between the layers in graphite. Moving bey
 ond lithium to sodium or potassium batteries could provide the reduction i
 n cost required to disrupt industries that are reluctant or unable to elec
 trify\, for example grid-scale storage banks at renewable energy sources. 
 Intercalation of these larger ions is much less effective\, instead we tur
 n our attention to alloying anodes that exhibit complex reaction pathways 
 upon cycling\; the typical examples of silicides\, phosphides and stannide
 s can provide theoretical gravimetric capacities an order of magnitude gre
 ater than Li in graphite. To predict and understand the performance of a c
 andidate anode with a particular active ion\, a crucial first step is to f
 igure out which phases are thermodynamically stable. In this talk\, I shal
 l introduce how this can be tackled computationally with crystal structure
  prediction techniques and first-principles modelling. Some of our recent 
 successes in applying ab initio random structure searching (AIRSS)\, data 
 mining and evolutionary methods to binary electrode systems will be discus
 sed\, and additionally I will present some work in progress on the K-Sn-P 
 ternary system and discuss the challenges of scaling our approaches to exp
 onentially larger design spaces.\n
LOCATION:Pfizer Lecture Theatre\, Department of Chemistry\, Lensfield Road
 \, Cambridge
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