[Eoas-seminar] [Seminar-announce] Scientific Computing Colloquium with Anter El-Azab

[eoas-seminar at lists.fsu.edu]

"DFT-Informed Kinetic Monte Carlo Simulation of Growth of Multiphase Thin Films"

Anter El-Azab
School of Materials Engineering
Purdue University

Please feel free to forward/share this invitation with other groups/disciplines that might be interested in this talk/topic. All are welcome to attend.

NOTE: In-person attendance is requested. Zoom access is intended for external (non-departmental) participants only.

https://fsu.zoom.us/j/94273595552
Meeting # 942 7359 5552

Colloquium recordings will be made available here, https://www.sc.fsu.edu/colloquium<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.sc.fsu.edu%2Fcolloquium&data=05%7C02%7Csc-seminar-announce%40lists.fsu.edu%7C3adacc2947674a183bb508dc5cbcf0b5%7Ca36450ebdb0642a78d1b026719f701e3%7C0%7C0%7C638487213778226565%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=WOanXjJj2hxPYwiiWOucC7IlfDan%2Bb4G2TgeXcKVdKw%3D&reserved=0>

Wednesday, Apr 17, 2024, Schedule:

* 3:00 to 3:30 PM Eastern Time (US and Canada)
☕ Nespresso & Teatime - 417 DSL Commons

* 3:30 to 4:30 PM Eastern Time (US and Canada)
 Colloquium - 499 DSL Seminar Room

Abstract:
Multiphase thin films grown via Pulsed Laser Deposition (PLD) technique have gained a significant attention in recent years due to their unique physical functionalities. In films with pillar-in-matrix configurations, vertical interfaces induce interesting physical, optical and chemical properties. Despite extensive experimental reports on multiphase film growth, a theoretical comprehension of the growth mechanisms and the influence of structure on properties is still lacking. In the case of growth morphology, it is known that both kinetic and thermodynamic factors are important but the relative roles of these factors are not yet understood. In this seminar, we report on a recently developed multiscale computational model of film growth. This model is based on kinetic Monte Carlo (kMC) simulation of film deposition and growth that is informed by Density Functional Theory (DFT) parameterization of diffusion and bonding energetics, and a continuum solution of the elastic strain arising from mismatch in the heterogeneous film system. The elastic problem resulting from lattice and thermal mismatch between the substrate, matrix and pillar materials is cast in the form of Representative Volume Element (RVE) with average constraints and solved using Fast Fourier Transform (FFT). The kMC simulations reveal the impact of the PLD growth conditions on the output morphology. Furthermore, DFT investigations of the impact of strain on the bonding and diffusion of adatoms/molecules on the surfaces reveal that the local strain can play a significant role in the phase separation mechanism of oxide-metal systems. The simulations are performed for Au-CeO2 film system deposited on SrTiO3 (001) substrate.

Additional colloquium details can be found here,
https://www.sc.fsu.edu/news-and-events/colloquium/1801-colloquium-with-anter-el-azab-2024-04-17<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.sc.fsu.edu%2Fnews-and-events%2Fcolloquium%2F1801-colloquium-with-anter-el-azab-2024-04-17&data=05%7C02%7Csc-seminar-announce%40lists.fsu.edu%7C3adacc2947674a183bb508dc5cbcf0b5%7Ca36450ebdb0642a78d1b026719f701e3%7C0%7C0%7C638487213778382779%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=Z0W4ZykhchmCdTBzedG2nn1c0vUfPM%2BkJXSCVOLwSc0%3D&reserved=0>
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