Effect of Pressure on Crystal Structure and Phonon Density of States of FeSi

Kumar, Ravhi S.; Liu, Han; Li, Quan; Xiao, Yuming; Chow, Paul; Meng, Yue; Hu, Michael Y.; Alp, Esen Ercan; Hemley, Russell J.; Chen, Changfeng; Cornelius, Andrew L.; Fisk, Zachary

doi:10.1021/acs.jpcc.4c00626

Effect of Pressure on Crystal Structure and Phonon Density of States of FeSi

Journal Article · Mon May 20 00:00:00 EDT 2024 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.4c00626· OSTI ID:2396921

^[1]; Liu, Han ^[2]; ^[2]; Xiao, Yuming ^[3]; Chow, Paul ^[3]; Meng, Yue ^[3]; Hu, Michael Y. ^[3]; Alp, Esen Ercan ^[3]; ^[4]; Chen, Changfeng ^[5]; Cornelius, Andrew L. ^[5]; Fisk, Zachary ^[6]

University of Illinois, Chicago, IL (United States); University of Illinois Chicago
Jilin University, Changchun (China)
Argonne National Laboratory (ANL), Argonne, IL (United States)
University of Illinois, Chicago, IL (United States)
University of Nevada, Las Vegas, NV (United States)
University of California, Irvine, CA (United States)

The strongly correlated material FeSi displays several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a material with several geochemical implications as a possible constituent at the Earth's core-mantle boundary (CMB). Previous theoretical studies predicted a pressure-induced B20-B2 transition at ambient temperature below 40 GPa; however, experimentally, the structural transition is observed only at high P-T conditions. In this study, we have performed high-pressure powder X-ray diffraction (XRD) up to 90 GPa and Nuclear Resonant Inelastic X-ray Scattering (NRIXS) measurements up to 120 GPa to understand the phase stability and lattice dynamics. Our study provides evidence for a non-hydrostatic stress-induced B20-B2 transition in FeSi at around 36 GPa. We deduced the Fe partial phonon density of states (PDOS) and thermal parameters from NRIXS measurements up to 120 GPa and compared them with density functional theory (DFT) calculations. Furthermore, the computations show pressure-induced metallization and the band gap closing around 12 GPa.

View Accepted Manuscript (DOE)

Research Organization:: University of Illinois, Chicago, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); USDOE National Nuclear Security Administration (NNSA); Natural Science Foundation of China; USDOE Laboratory Directed Research and Development (LDRD) Program; National Science Foundation (NSF); Chicago/DOE Alliance Center (CDAC)

Grant/Contract Number:: NA0003975; FG02-99ER45775; AC02-06CH11357

OSTI ID:: 2396921

Alternate ID(s):: OSTI ID: 2538668

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 21 Vol. 128; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Study of the electronic and the structural properties of iron monosilicide via plane wave density functional theory calculations Min, Byeong June; Kim, Heon-Jung Journal of the Korean Physical Society, Vol. 63, Issue 5 https://doi.org/10.3938/jkps.63.1001	journal	September 2013

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