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DTSTART;TZID=Europe/Paris:20260609T140000
DTEND;TZID=Europe/Paris:20260611T140000
DTSTAMP:20260525T082203
CREATED:20260413T124103Z
LAST-MODIFIED:20260413T124103Z
UID:5763-1781013600-1781186400@www.cnrs-imn.fr
SUMMARY:JEELS Congress
DESCRIPTION:
URL:https://www.cnrs-imn.fr/en/event/jeels-congress/
LOCATION:Amphi IMN
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BEGIN:VEVENT
DTSTART;TZID=Europe/Paris:20260611T133000
DTEND;TZID=Europe/Paris:20260611T150000
DTSTAMP:20260525T082203
CREATED:20260520T161228Z
LAST-MODIFIED:20260520T162038Z
UID:6182-1781184600-1781190000@www.cnrs-imn.fr
SUMMARY:Jeudis de la Chimie du Solide seminar - Céline Barreteau (ICMPE Thiais)
DESCRIPTION:Screening new thermoelectric intermetallic compounds using high-throughput computation and machine learning \n \nCéline Barreteau \nICMPE\, CNRS-UMR 7182\, 2-4 rue Henri Dunant\, 94320\, Thiais\, France \nIn the current economic and ecological context\, the development of alternative energy production is a major challenge. With this in mind\, thermoelectric materials\, which convert heat flow into a temperature gradient (and vice versa)\, offer numerous advantages: no moving parts\, high reliability\, …. However\, they are still confined to niche applications due to their high production costs and low yields. New high-performance materials are therefore needed to increase the use of this technology.    \nTo facilitate and accelerate the search for new candidates\, a dual approach\, combining first-principles calculations and experiments\, is of interest. For a wide range of compositions\, our method combines high-throughput calculations to identify stable\, non-metallic compounds\, with experimental studies of the most promising screened materials.  \nInitially\, we focused on ternary T-M-X intermetallic compounds\, with T a transition metal\, rare earth or alkaline earth metal\, M an element from the first line of transition metals and X\, a sp element [1\,2]. Thus\, for dozens of prototypes\, all possible T-M-X combinations were investigated by DFT calculations. Following this theoretical screening\, experimental investigations were carried out to confirm the theoretical results\, particularly with regard to stability and thermoelectric properties [3].   \nNow\, in our quest for more promising new materials\, we are continuing to improve our screening method to increase the complexity and type of compounds\, while reducing the number and duration of calculations. To this end\, Machine Learning techniques have been applied to certain intermetallic prototypes\, such as Heuslers\, to optimize our screening [4].  \n  \n______________________ \n[1] Barreteau\, C. et al.\, Optimization of criteria for an efficient screening of new thermoelectric compounds: the TiNiSi structure-type as a case-study\, ACS Combinatorial Sciences\, 22\, 813-820\, (2020)\, https://doi.org/10.1021/acscombsci.0c00133 \n[2] Barreteau\, C. et al\, Looking for new thermoelectric materials among TMX intermetallics using high-throughput calculations\, Computational Material Science\, 156\, 96-103 (2019)\, http://doi.org/10.1016/j.commatsci.2018.09.030 \n[3] Moll\, A. et al\, SrCuP and SrCuSb Zintl phases as potential thermoelectric materials\, J. All. Comp. 924\, 169123 (2023) https://doi.org/10.1016/j.jallcom.2023.169123 \n[4] Xie\, R. et al\, Screening new quaternary semiconductor Heusler compounds by machine-learning methods\, Chem. Mater. 35\, 7615-7627 (2023) https://doi.org/10.1021/acs.chemmater.3c01323   \n  \n 
URL:https://www.cnrs-imn.fr/en/event/jeudis-de-la-chimie-du-solide-seminar-celine-barreteau-icmpe-thiais/
LOCATION:Videoconferencing
ATTACH;FMTTYPE=image/jpeg:https://www.cnrs-imn.fr/wp-content/uploads/2026/04/Joao_Rocha.jpg
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BEGIN:VEVENT
DTSTART;TZID=Europe/Paris:20260722T140000
DTEND;TZID=Europe/Paris:20260722T153000
DTSTAMP:20260525T082203
CREATED:20260520T163136Z
LAST-MODIFIED:20260520T163317Z
UID:6199-1784728800-1784734200@www.cnrs-imn.fr
SUMMARY:Romain Berthelot Seminar
DESCRIPTION:Solid-state design of crystalline alkali-mixed layered compounds \n \nRomain BERTHELOT \nCharles Gerhardt Institute of Montpellier\, CNRS\, UM\, ENSCM\, France \nSolid-state chemists have long explored alkali transition metal layered compounds as a playground for discovering new compositions and tuning crystal structures and physical or electrochemical properties. In these materials\, cation substitution within the transition metal layers is generally facilitated by the similar ionic radii of many elements in octahedral coordination. By contrast\, modifying the interlayer space is far more constrained\, as differences in size and site symmetry hinder the incorporation of multiple alkali elements.   \nHere\, we show that these limitations can be overcome through carefully designed synthesis strategies. A range of layered oxides and sulfides is explored\, yielding new mixed-alkali compositions with two distinct cation distributions: either a disordered arrangement within a single interlayer or an ordered stacking of chemically distinct alkali layers.  \nResolving these complex structures remains a central challenge\, particularly with regard to locating alkali ions and accounting for stacking defects. To address this\, we combine complementary techniques: X-ray and neutron powder diffraction to probe long-range order\, alongside high-resolution transmission electron microscopy and solid-state NMR to access local structural environments. Density functional theory calculations further rationalize the stability of the observed arrangements.   \nTogether\, these results uncover new structural motifs in layered materials and provide guidelines for the targeted design of mixed-alkali transition metal layered compounds. \n \nContact: Romain Wernert/Thierry Brousse (ST2E)
URL:https://www.cnrs-imn.fr/en/event/mathieu-g-seminar-silly-3/
LOCATION:Amphi IMN
ATTACH;FMTTYPE=image/jpeg:https://www.cnrs-imn.fr/wp-content/uploads/2026/05/Romain_Berthelot.jpg
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