211 citations · 262 across the 2 of their papers we have counts for
3 papers
Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map
Thomas Hammerschmidt, Arthur F. Bialon, David G. Pettifor +1
In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural sta…
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.…