211 citations · 705 across the 31 of their papers we have counts for
3 papers · 1 filter
Possible routes for synthesis of new boron-rich Fe-B and Fe(1-x)Cr(x)B4 compounds
A. F. Bialon, T. Hammerschmidt, R. Drautz +3
We use ab initio calculations to examine thermodynamic factors that could promote the formation of recently proposed unique oP10-FeB4 and oP12-FeB2 compounds. We demonstrate that t…
New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search
A. N. Kolmogorov, S. Shah, E. R. Margine +3
New candidate ground states at 1:4, 1:2, and 1:1 compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches.…
Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials
D. Psiachos, T. Hammerschmidt, R. Drautz
The effect of hydrostatic strain and of interstitial hydrogen on the elastic properties of -iron is investigated using \textit{ab initio} density-functional theory calculations.…