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Title: 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:
 [1];  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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. doi:10.1103/PhysRevB.97.014202.
Zarkevich, Nikolai A., and Johnson, Duane D. Tue . "FeRh ground state and martensitic transformation". United States. doi: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},
journal = {Physical Review B},
issn = {2469-9950},
number = 1,
volume = 97,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
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Cited by: 2 works
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Figures / Tables:

FIG. 1 FIG. 1: (Color online). AFM FeRh orthorhombic $(Pmmn)$ groundstate (a) and its (001) projection (b). Fe moments are oriented up (white) and down (black); Rh (red) moments are zero. Lattice vectors of the primitive cell (dashed blue lines) are oriented along cubic [110], [1$\bar{1}$0], and [002] directions.

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.