Abstract
The synthesis of materials in high-pressure experiments has recently attracted increasing attention, especially since the discovery of record breaking superconducting temperatures in the sulfur-hydrogen and other hydrogen-rich systems. Commonly, the initial precursor in a high pressure experiment contains constituent elements that are known to form compounds at ambient conditions, however the discovery of high-pressure phases in systems immiscible under ambient conditions poses an additional materials design challenge. We performed an extensive multi component ab initio structural search in the immiscible Fe-Bi system at high pressure and report on the surprising discovery of two stable compounds at pressures above ≈36 GPa, FeBi2 and FeBi3. According to our predictions, FeBi2 is a metal at the border of magnetism with a conventional electron-phonon mediated superconducting transition temperature of Tc = 1.3 K at 40 GPa.
Original language | English (US) |
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Pages (from-to) | 2226-2234 |
Number of pages | 9 |
Journal | Chemical Science |
Volume | 8 |
Issue number | 3 |
DOIs | |
State | Published - 2017 |
Funding
We thank J. A. Flores-Livas and V. Hegde for valuable discussions. M. A. acknowledges support from the Novartis Universität Basel Excellence Scholarship for Life Sciences and the Swiss National Science Foundation (P300P2-158407). S. S. N. and C. W. acknowledge support by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Grant DE-FG02-07ER46433. The Swiss National Supercomputing Center in Lugano (Project s499, s621 and s700), the Extreme Science and Engineering Discovery Environment (XSEDE) (which is supported by National Science Foundation grant number OCI-1053575), the Bridges system at the Pittsburgh Supercomputing Center (PSC) (which is supported by NSF award number ACI-1445606), the Quest high performance computing facility at Northwestern University, and the National Energy Research Scientific Computing Center (DOE: DE-AC02-05CH11231), are gratefully acknowledged.
ASJC Scopus subject areas
- General Chemistry