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SUMMARY:A combined experimental and computational approach to understandin
 g and developing solid-state ionic conductors
DTSTART;VALUE=DATE-TIME:20141120T063000Z
DTEND;VALUE=DATE-TIME:20141120T080000Z
DTSTAMP;VALUE=DATE-TIME:20260711T044654Z
UID:indico-contribution-740@events01.synchrotron.org.au
DESCRIPTION:Speakers: Julia Wind (University of Sydney)\nMaterials that ex
 hibit significant mobility of different types of charge carriers have pote
 ntial applications as fuel-cell membranes\, electrodes\, batteries and sen
 sors. A thorough understanding of the fundamental atomic-scale mechanisms 
 of the conduction processes in these materials is necessary to identify wa
 ys in which their local chemistry and structure can be modified to lower a
 ctivation barriers and optimize pathways for conduction.\nInelastic neutro
 n scattering experiments will be performed to probe structural fluctuation
 s that may trigger or facilitate the diffusion process. Together with ab i
 nitio molecular dynamics (MD) calculations these results will then be used
  to develop and rigorously verify classical force fields for empirical cal
 culations to extend the simulations to timescales required to observe actu
 al conduction processes. The results will suggest ways in which the local 
 chemistry and structure of materials can be modified to lower activation b
 arriers and optimize the pathways for ionic conduction.\nGood oxide-ionic 
 conductivity\, simple chemical composition and the scope for chemical and 
 structural modification make apatite-type Nd9.33Si6O26 a good initial targ
 et system. Nd9.33Si6O26 crystallizes in the hexagonal apatite structure P6
 3/m and has 6.7% Nd vacancies located at the 4f site only. A thorough anal
 ysis of different arrangements of Nd vacancy positions has been performed 
 to obtain a suitable input model for ab initio MD calculations. Possible a
 rrangements have been classified by the corresponding sum of distances bet
 ween the vacancies to quantify the degree of distribution and investigate 
 the influence of different vacancy distributions on subsequent calculation
 s.\n\nhttps://events01.synchrotron.org.au/event/3/contributions/740/
LOCATION: NCSS Exhibition Area
URL:https://events01.synchrotron.org.au/event/3/contributions/740/
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