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BEGIN:VEVENT
DTSTAMP:20260427T084144Z
DTSTART;VALUE=DATE-TIME:20241202T130000
DTEND;VALUE=DATE-TIME:20241202T140000
SUMMARY:WCPM: Lucy Whalley\, Northumbria
TZID:Europe/London
UID:20241202-8a17841a91c69ee20191cd6e0e414e31@warwick.ac.uk
CREATED:20241125T143303Z
DESCRIPTION:Time: 13.00-14.00 Seminar location: A2.05B There will be an i
 nformal sandwich lunch outside D2.02 at 12.30. To join this meeting onli
 ne click here. Title: Predicting the phase stability of BaZrS3 using a r
 ange of approaches: from harmonic lattice dynamics to the neuroevolution
 -potential framework Abstract: Chalcogenide perovskite materials are hig
 hly robust\, non-toxic and show strong light absorption but device devel
 opment is hindered by the high-temperatures typically required for synth
 esis [1]. I will present our research\, based on first-principles calcul
 ations and machine learnt interatomic potentials\, which explores the th
 ermodynamics of BaZrS3 phase formation [2\,3\,5]. I will consider stabil
 ity against competing binary phases as a function of temperature and sul
 fur partial pressure [2]\, and compare our computational predictions aga
 inst recent experimental measurements. I will also highlight the presenc
 e of low-dimensional Ruddlesden- Popper materials Ban+1ZrnS3n+1\, and di
 scuss how first-principles predictions of Raman spectra can be used to s
 upport their experimental characterisation [3]. Finally\, I will share o
 ur latest work using the Neuroevolution Potential framework [4] and mole
 cular dynamics to explore octahedral-tilt driven phase transitions in Ba
 ZrS3 [5]. [1] K. Sopiha\, C. Comparotto\, J. A. Márquez et al.\, Advanc
 ed Optical Materials\, 2022\, 10 (3)\, 2101704 [2] P. Kayastha\, G. Long
 o\, L.D Whalley et al.\, Solar RRL\, 2023\, 7 (9)\, 2201078 [3] P. Kayas
 tha\, G. Longo\, L. D. Whalley\, ACS Applied Energy Materials\, 2024\, A
 SAP article\, DOI: 10.1021/acsaem.3c03208 [4] Z. Fan\, Z. Zeng\, C. Zhan
 g et al.\, Physical Review B\, 2021\, 104 (10)\, 104309 [5] P. Kayastha\
 , E. Fransson\, P. Erhart\, L.D. Whalley\, In Prep. Bio: Lucy's research
  uses first-principles methods to predict the properties of energy mater
 ials and link macroscopic observables (such as open circuit voltage or t
 hermodynamic stability) with microscopic processes (such as electron cap
 ture or electron-phonon coupling). She is an Assistant Professor in Phys
 ics at Northumbria University and an Associate Editor at the Journal of 
 Open Source Software.
LOCATION:A2.05B
CATEGORIES:WCPM
LAST-MODIFIED:20241125T143303Z
ORGANIZER;CN=Sarah Jarratt:
END:VEVENT
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