PSI - Issue 54

Available online at www.sciencedirect.com Available online at www.sciencedirect.com ScienceDirect Structural Integrity Procedia 00 (2023) 000 – 000

www.elsevier.com/locate/procedia

ScienceDirect

Procedia Structural Integrity 54 (2024) 446–452

International Conference on Structural Integrity 2023 (ICSI 2023) Data-driven discovery and DFT modeling of Fe 4 H on the atomistic level DejanZagorac a,b ,* Jelena Zagorac a,b , Milos B. Djukic c , Burak Bal d , J. Christian Schön e a Materials Science Laboratory, Institute of Nuclear Sciences “Vinča”, University of Belgrade, Belgrade, Serbia b Center for synthesis, processing, and chara cterization of materials for application in extreme conditions “CextremeLab”, Belgrade, Serbia c University of Belgrade, Faculty of Mechanical Engineering, Kraljice Marije 16, Belgrade 11120, Serbia

d Department of Mechanical Engineering, Abdullah Gül University, 38080 Kayseri, Turkey e Max Planck Institute for Solid State Research, Nanoscale Science Department, Stuttgart, Germany

© 2023 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0 ) Peer-review under responsibility of the scientific committee of the ICSI 2023 organizers Abstract Since their discovery, iron and hydrogen have been two of the most interesting elements in scientific research, with a variety of known and postulated compounds and applications. Of special interest in materials engineering is the stability of such materials, where hydrogen embrittlement has gained particular importance in recent years. Here, we present the results for the Fe-H system. In the past, most of the work on iron hydrides has been focused on hydrogen-rich compounds since they have a variety of interesting properties at extreme conditions (e.g. superconductivity). However, we present the first atomistic study of an iron-rich Fe 4 H compound which has been predicted using a combination of data mining and quantum mechanical calculations. Novel structures have been discovered in the Fe 4 H chemical system for possible experimental synthesis at the atomistic level. © 2023 The Authors, Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the ICSI 2023 organizers Keywords: Iron hydride; DFT; Fe 4 H; Data mining

* Corresponding author. Tel.: +381-11-340-8545. E-mail address: dzagorac@vinca.rs

2452-3216 © 2023 The Authors, Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the ICSI 2023 organizers

2452-3216 © 2023 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the ICSI 2023 organizers 10.1016/j.prostr.2024.01.105