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DTSTAMP:20250822T115806Z
LOCATION:Room 5.0A52
DTSTART;TZID=Europe/Stockholm:20250616T115000
DTEND;TZID=Europe/Stockholm:20250616T122000
UID:submissions.pasc-conference.org_PASC25_sess144_msa164@linklings.com
SUMMARY:Automating Calculations for Advancing Solid Interfaces and Tribolo
 gy
DESCRIPTION:Clelia Righi and Margherita Marsili (University of Bologna)\n\
 nSolid-solid interfaces are ubiquitous in science and their tribological, 
 electronic, optical, and magnetic properties impact the functionality of m
 any technologies, from engines to solar cells. Studying solid-solid interf
 aces experimentally is challenging due to their buried nature. Simulations
  help bridge knowledge gaps and serve as powerful tools for screening and 
 designing solutions. I will present how we address the computational chall
 enges posed by the automatized, first-principles study of solid-solid inte
 rfaces by developing Tribchem [1]. Tribchem is a python software based on 
 the FireWorks platform that automates the creation and optimization of int
 erface models, the identification of the optimal computational parameters,
  job submission, and data retrieval and storage. Importantly, in the FAIR 
 framework, within Tribchem a high-level interface class is defined to stor
 e/retrieve results from its own database and connect to public ones. I wil
 l show how Tribchem is applied to study the tribological properties of dif
 ferent classes of interfaces as metal-metal, metal-semiconductor, and meta
 l-2D-materials [2]. These results are part of the ERC-SLIDE project (Grant
  agreement No. 865633). [1] G. Losi, O. Chehaimi, and M.C. Righi, Journal 
 of Chemical Theory and Computation (2023). [2] P. Restuccia, G. Losi, O. C
 hehami, M. Marsili, and M.C. Righi, ACS Applied Materials & Interfaces (20
 23).\n\nDomain: Chemistry and Materials, Climate, Weather, and Earth Scien
 ces, Physics\n\nSession Chairs: Nataliya Paulish (Paul Scherrer Institute)
 ; Carlo Pignedoli (Swiss Federal Laboratories for Materials Science and Te
 chnology, Empa; National Centre for Computational Design and Discovery of 
 Novel Materials (MARVEL), Switzerland); and Giovanni Pizzi (Paul Scherrer 
 Institute)\n\n
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