167 citations · 210 across the 14 of their papers we have counts for
6 papers · 1 filter
Secondary Grain Boundary Dislocations Alter Segregation Energy Spectra
Xinren Chen, William Gonçalves, Yi Hu +9
Grain boundaries (GBs) trigger structure-specific chemical segregation of solute atoms. According to the three-dimensional (3D) topology of grains, GBs - although defined as planar…
An atomic-scale view at Fe4N as hydrogen barrier material
Aleksander Albrecht, Sang Yoon Song, Chang-Gi Lee +9
Hydrogen, while a promising sustainable energy carrier, presents challenges such as the embrittlement of materials due to its ability to penetrate and weaken their crystal structur…
Development of an Atomic Cluster Expansion potential for iron and its oxides
Baptiste Bienvenu, Mira Todorova, Jörg Neugebauer +4
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time sca…
Grain boundaries control lithiation of solid solution substrates in lithium metal batteries
Leonardo Shoji Aota, Chanwon Jung, Siyuan Zhang +9
The development of sustainable transportation and communication systems requires an increase in both energy density and capacity retention of Li-batteries. Using substrates forming…
Segregation at prior austenite grain boundaries: the competition between boron and hydrogen
Guillaume Hachet, Ali Tehranchi, Hao Shi +8
The interaction between boron and hydrogen at grain boundaries has been investigated experimentally and numerically in boron-doped and boron-free martensitic steels using thermal d…
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…