FeRh ground state and martensitic transformation
Abstract
Cubic B2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM) to ferromagnet (FM)] around 353 K and remains structurally stable at higher temperatures. However, the calculated zero-Kelvin phonons of AFM FeRh exhibit imaginary modes at M points in the Brillouin zone, indicating a premartensitic instability, which is a precursor to a martensitic transformation at low temperatures. Combining electronic-structure calculations with ab initio molecular dynamics, conjugate gradient relaxation, and the solid-state nudged-elastic band methods, we predict that AFM B2 FeRh becomes unstable at ambient pressure and transforms without a barrier to an AFM(111) orthorhombic (martensitic) ground state below 90±10K. In conclusion, we also consider competing structures, in particular, a tetragonal AFM(100) phase that is not the global ground state, as proposed, but a constrained solution.
- Authors:
-
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1417366
- Alternate Identifier(s):
- OSTI ID: 1416216
- Report Number(s):
- IS-J-9529
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1801046
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 97; Journal Issue: 1; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; FeRh; ground state; caloric; metamagnetic; phase transformation
Citation Formats
Zarkevich, Nikolai A., and Johnson, Duane D. FeRh ground state and martensitic transformation. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.97.014202.
Zarkevich, Nikolai A., & Johnson, Duane D. FeRh ground state and martensitic transformation. United States. https://doi.org/10.1103/PhysRevB.97.014202
Zarkevich, Nikolai A., and Johnson, Duane D. 2018.
"FeRh ground state and martensitic transformation". United States. https://doi.org/10.1103/PhysRevB.97.014202. https://www.osti.gov/servlets/purl/1417366.
@article{osti_1417366,
title = {FeRh ground state and martensitic transformation},
author = {Zarkevich, Nikolai A. and Johnson, Duane D.},
abstractNote = {Cubic B2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM) to ferromagnet (FM)] around 353 K and remains structurally stable at higher temperatures. However, the calculated zero-Kelvin phonons of AFM FeRh exhibit imaginary modes at M points in the Brillouin zone, indicating a premartensitic instability, which is a precursor to a martensitic transformation at low temperatures. Combining electronic-structure calculations with ab initio molecular dynamics, conjugate gradient relaxation, and the solid-state nudged-elastic band methods, we predict that AFM B2 FeRh becomes unstable at ambient pressure and transforms without a barrier to an AFM(111) orthorhombic (martensitic) ground state below 90±10K. In conclusion, we also consider competing structures, in particular, a tetragonal AFM(100) phase that is not the global ground state, as proposed, but a constrained solution.},
doi = {10.1103/PhysRevB.97.014202},
url = {https://www.osti.gov/biblio/1417366},
journal = {Physical Review B},
issn = {2469-9950},
number = 1,
volume = 97,
place = {United States},
year = {Tue Jan 09 00:00:00 EST 2018},
month = {Tue Jan 09 00:00:00 EST 2018}
}
Web of Science
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Figures / Tables found in this record: