Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session Q28: Computational Design, Understanding and Discovery of Novel Materials VI
3:00 PM–5:48 PM,
Wednesday, March 8, 2023
Room: Room 220
Sponsoring
Unit:
DMP
Chair: Jorge Munoz, University of Texas at El Paso
Abstract: Q28.00007 : Anharmonic and kinetic effects on the stabilization pressure of high-Tc clathrate hydrides*
4:36 PM–4:48 PM
Presenter:
Roman Lucrezi
(Graz University of Technology)
Authors:
Roman Lucrezi
(Graz University of Technology)
Christoph Heil
(Graz University of Technology)
Lilia Boeri
(Univ of Rome La Sapienza)
Simone di Cataldo
(Univ of Rome La Sapienza)
This talk focuses on the effects of vibrational zero-point energy, phonon anharmonicity and kinetic enthalpy barriers on the stabilization pressure of the high-symmetry phases, using in particular the example of BaSiH8, where we determined dynamic stability at 5 GPa. The explicit calculation of the enthalpy barriers protecting the structure from decomposition yields a kinetic pressure threshold that is sensibly higher than the one based on dynamic stability, but gives a much more rigorous limit for synthesizability.
*This research was funded andĀ supported by the Austrian Science Fund (FWF) P 30269-N36 and P 32144-N36, and by the Fondo Ateneo-Sapienza 2017-2019.
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