Data-driven discovery and DFT modeling of Fe4H on the atomistic level

Zagorac D., Zagorac J., Djukic M. B., Bal B., Schön J. C.

5th International Conference on Structural Integrity, ICSI 2023, Funchal, Portekiz, 29 Ağustos - 01 Eylül 2023, cilt.54, ss.446-452 identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Cilt numarası: 54
  • Doi Numarası: 10.1016/j.prostr.2024.01.105
  • Basıldığı Şehir: Funchal
  • Basıldığı Ülke: Portekiz
  • Sayfa Sayıları: ss.446-452
  • Anahtar Kelimeler: Data mining, DFT, Fe4H, Iron hydride
  • Abdullah Gül Üniversitesi Adresli: Evet

Özet

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.