Hello, This is a friendly reminder of today's seminar, hope you can make it. Thanks -Álvaro Vázquez-Mayagoitia, PhD Computational Scientist - R&D Chemistry and Materials Science Argonne National Laboratory https://web.alcf.anl.gov/~vama/ ________________________________ From: [email protected] <[email protected]> on behalf of CPS Division Office <[email protected]> Sent: Friday, February 21, 2020 10:48 AM To: [email protected] <[email protected]> Subject: CPS Seminar - Uncovering Anharmonicity in Material Space SAVE THE DATE: On Friday, February 28th, Thomas A. R. Purcell from Fritz Haber Institute Berlin will present “Uncovering Anharmonicity in Material Space.” This seminar will take place at 10:30 am in Building 241, Room D173. Bluejeans connection is provided below for those who can’t attend in person. Speaker: Thomas A. R. Purcell, PhD Fritz Haber Institute Berlin Title: Uncovering Anharmonicity in Material Space Date: Friday, February 28, 2020 Time: 10:30 am Location: Building 241, D173 https://bluejeans.com/585991833 Host: Alvaro Vazquez-Mayagoitia Agenda: Identifying materials with ultra-low thermal conductivities κ is the pivotal challenge in the development of more efficient thermoelectric devices. One strategy to achieve this goal is to find materials with a high level of anharmonicity, and therefore reduced phonon lifetime and κ. To help discover such materials, we calculate the anharmonicity of materials ranging from simple binary compounds to complex perovskites using the high-throughput framework FHIvibes [1]. The framework automatically generates an accurate harmonic model for a material’s vibrational properties, from which we determine its anharmonicity by statistically comparing the harmonic and ab initio forces of thermally displaced structures. Our screening not only demonstrates that anharmonicity is more prevalent in material space than previously thought, but also shows that the developed metric strongly correlates with various thermal properties. Using classes of simple binaries as an example, we show that the anharmonicityof a material can be related to its atomic, bulk, and harmonic properties via the sure independence screening and sparsifying operator (SISSO) approach [2], thus facilitating an even more efficient screening. [1] https://vibes.fhi-berlin.mpg.de [2] R. Ouyang, et al. Phys. Rev. Mat. 2, 083802 (2018) Bio: Thomas Purcell began his scientific career at New York University where he received his B.S. in Chemistry and worked as an undergraduate researcher for Prof. Mark Tuckerman calculating protein-ligand binding energies using an enhanced sampling molecular dynamics technique, driven-Adiabatic Free Energy Dynamics (d-AFED). He completed his Ph.D. at Northwestern University under Prof. Tamar Seideman. There he focused on developing classical and semiclassical models to describe the coupling between quantum emitters and plasmonic nanoparticles. Tom then went on to become an Alexander von Humboldt postdoctoral fellow at the Fritz Haber Institute. His current research focuses on building high-throughput computational workflows and machine learning models for understanding thermal transport properties of materials, and developing the new Python-based package FHI-vibes.