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SUMMARY:Design of Advanced Materials?
DTSTART:20170622T160000
DTEND:20170622T170000
DTSTAMP:20260929T053353Z
UID:06e1c8a8c93a5e55be0e733f5cf08679de99db81dbfe614a93cffc60
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Matthew J. Rosseinsky\nDepartment of Chemistry\,\nUniver
 sity of Liverpool\, UK\nChE-602 - Recent Events in Energy seminar series\n
 \nThe development of advanced materials will increasingly rely on our abil
 ity to assemble complex compositions in an ordered and predictable manner 
 to generate enhanced properties. It is attractive to harness the ever-incr
 easing power of computation in the search for new materials. The scale and
  nature of the problem make brute force de novo approaches challenging\, w
 hile “big data” searches for analogues of existing structures in datab
 ases cannot identify potentially transformative new structures. Building c
 hemical knowledge into computational tools used together with experiment o
 ffers a different and complementary approach. I will present an example of
  crystal chemically-informed computationally-enabled identification of a n
 ew solid oxide fuel cell cathode (1).  By accelerating the structure pred
 iction tools used in this study\, we have been able to predict ab initio r
 egions of composition space that afford new materials\, and then isolate t
 hose materials experimentally: this approach promises to expedite the stru
 cture with new currently slow experimental realisation of new composites. 
 This integrated approach has recently allowed us to combine permanent magn
 etism and electrical polarisation in a single phase material above room te
 mperature (2)\, a major challenge in materials synthesis because of the co
 mpeting electronic structure requirements of these two ground states. As a
  counterpoint\, we have recently used a non-computational multiple length 
 scale symmetry control strategy to switch both of these long-range orders 
 in a magnetoelectric multiferroic at room temperature (3). This emphasises
  the enduring importance of developing the crystal chemical understanding 
 that drives “classical” approaches to materials design. Design of cohe
 rent interfaces between materials with different crystal structures to per
 mit layer-by-layer heterostructure growth is also discussed. (4)\n1.M. Dye
 r et al Science 340\, 847\, 2013\n2.M. Pitcher et al Science 347\, 420\, 2
 015\n3.M. O’Sullivan et al Nature Chemistry 8\, 347\, 2016
LOCATION:Zeuzier https://www.google.com/maps/place/EPFL+Valais+Wallis/?ref
 =zeuzier
STATUS:CONFIRMED
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