Data-driven discovery and DFT modeling of Fe4H on the atomistic level
Конференцијски прилог (Објављена верзија)
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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 Fe4H compound which has been predicted using a combination of data mining and quantum mechanical calculations. Novel structures have been discovered in the Fe4H chemical system for possible experimental synthesis at the atomistic level.
Кључне речи:
Iron hydride / DFT / Fe4H / Data miningИзвор:
Procedia Structural Integrity, 2024, 54, 446-452Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200017 (Универзитет у Београду, Институт за нуклеарне науке Винча, Београд-Винча) (RS-MESTD-inst-2020-200017)
Напомена:
- International Conference on Structural Integrity 2023 (ICSI 2023)
Колекције
Институција/група
VinčaTY - CONF AU - Zagorac, Dejan AU - Zagorac, Jelena AU - Đukić, Miloš B. AU - Bal, Burak AU - Schön, Christian J. PY - 2024 UR - https://vinar.vin.bg.ac.rs/handle/123456789/12933 AB - 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 Fe4H compound which has been predicted using a combination of data mining and quantum mechanical calculations. Novel structures have been discovered in the Fe4H chemical system for possible experimental synthesis at the atomistic level. C3 - Procedia Structural Integrity T1 - Data-driven discovery and DFT modeling of Fe4H on the atomistic level VL - 54 SP - 446 EP - 452 DO - 10.1016/j.prostr.2024.01.105 ER -
@conference{ author = "Zagorac, Dejan and Zagorac, Jelena and Đukić, Miloš B. and Bal, Burak and Schön, Christian J.", year = "2024", 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 Fe4H compound which has been predicted using a combination of data mining and quantum mechanical calculations. Novel structures have been discovered in the Fe4H chemical system for possible experimental synthesis at the atomistic level.", journal = "Procedia Structural Integrity", title = "Data-driven discovery and DFT modeling of Fe4H on the atomistic level", volume = "54", pages = "446-452", doi = "10.1016/j.prostr.2024.01.105" }
Zagorac, D., Zagorac, J., Đukić, M. B., Bal, B.,& Schön, C. J.. (2024). Data-driven discovery and DFT modeling of Fe4H on the atomistic level. in Procedia Structural Integrity, 54, 446-452. https://doi.org/10.1016/j.prostr.2024.01.105
Zagorac D, Zagorac J, Đukić MB, Bal B, Schön CJ. Data-driven discovery and DFT modeling of Fe4H on the atomistic level. in Procedia Structural Integrity. 2024;54:446-452. doi:10.1016/j.prostr.2024.01.105 .
Zagorac, Dejan, Zagorac, Jelena, Đukić, Miloš B., Bal, Burak, Schön, Christian J., "Data-driven discovery and DFT modeling of Fe4H on the atomistic level" in Procedia Structural Integrity, 54 (2024):446-452, https://doi.org/10.1016/j.prostr.2024.01.105 . .