FeRh ground state and martensitic transformation

Zarkevich, Nikolai A.; Johnson, Duane D.

doi:10.1103/PhysRevB.97.014202

Title: FeRh ground state and martensitic transformation

Journal Article · Tue Jan 09 00:00:00 EST 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.97.014202· OSTI ID:1417366

Zarkevich, Nikolai A. ^[1]; Johnson, Duane D. ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States)

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.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1417366

Alternate ID(s):: OSTI ID: 1416216

Report Number(s):: IS-J-9529; PRBMDO; TRN: US1801046

Journal Information:: Physical Review B, Vol. 97, Issue 1; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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