BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:First principles simulations of electrolyte materials with a view 
 toward all solid state battery technology - Natalie Holzwarth (Wake Forest
  Uni.)
DTSTART:20210609T150000Z
DTEND:20210609T160000Z
UID:TALK160180@talks.cam.ac.uk
CONTACT:Chuck Witt
DESCRIPTION:The development of an international consensus on the need to p
 ay attention to conserving our fragile planet has inspired many computatio
 nal research efforts in the condensed matter community. While several of t
 hese effort focus on predicting new materials\, another approach focuses o
 n detailed analyses of the properties of known materials. This latter appr
 oach\, while often more of academic interest not necessarily leading to pr
 omising technological breakthroughs\, is important for determining and ref
 ining the relationships of simulation techniques to modeling properties of
  real material. This talk presents the example study of the alkali-metal h
 exathiohypodiphosphate materials Li4P2S6 and Na4P2S6 and their alloys whic
 h are of interest to the effort of developing all solid state batteries. W
 hile Li4P2S6 has been identified as an unwanted decomposition product in t
 he preparation of lithium thiophosphate electrolytes with very poor ionic 
 conductivity\, Na4P2S6 appears to be a competitive electrolyte for sodium 
 ion batteries. With the help of Yan Li (WFU) and Zach Hood (ANL) as well a
 s several others\, the study of these compounds over several years has fin
 ally lead to a plausible understanding of their structures and properties.
  Ref. Phys. Rev. Materials 4\, 045406 (2020).
LOCATION:Zoom
END:VEVENT
END:VCALENDAR