Electronic Correlations Determine the Phase Stability of Iron Up to the Melting Temperature

Overview

Journal Sci Rep

Specialty Science

Date 2014 Jul 8

PMID 24998330

Citations 2

Authors

I Leonov

A I Poteryaev

Yu N Gornostyrev

A I Lichtenstein

M I Katsnelson

V I Anisimov

D Vollhardt

Affiliations

Soon will be listed here.

Abstract

We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110] transverse (T1) mode and a dynamical instability of the bcc lattice in harmonic approximation are identified. We relate these features to the α-to-γ and γ-to-δ phase transformations in iron. The high-temperature bcc phase is found to be highly anharmonic and appears to be stabilized by the lattice entropy.

Citing Articles

Synthesis of Crystalline Silica-Carbonate Biomorphs of Ba(II) under the Presence of RNA and Positively and Negatively Charged ITO Electrodes: Obtainment of Graphite via Bioreduction of CO and Its Implications to the Chemical Origin of Life on....

Cuellar-Cruz M, Moreno A ACS Omega. 2020; 5(10):5460-5469.

PMID: 32201838 PMC: 7081647. DOI: 10.1021/acsomega.0c00068.

Hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature.

de Andres P, Sanchez J, Ridruejo A Sci Rep. 2019; 9(1):12127.

PMID: 31431656 PMC: 6702158. DOI: 10.1038/s41598-019-48490-w.

References

Alfe , Gillan , Price . Constraints on the composition of the Earth's core from ab initio calculations. Nature. 2000; 405(6783):172-5. DOI: 10.1038/35012056. View

Soderlind , Moriarty , Wills . First-principles theory of iron up to earth-core pressures: Structural, vibrational, and elastic properties. Phys Rev B Condens Matter. 1996; 53(21):14063-14072. DOI: 10.1103/physrevb.53.14063. View

STEINER , Albers , Sham . Quasiparticle properties of Fe, Co, and Ni. Phys Rev B Condens Matter. 1992; 45(23):13272-13284. DOI: 10.1103/physrevb.45.13272. View

Belonoshko A, Ahuja R, Johansson B . Stability of the body-centred-cubic phase of iron in the Earth's inner core. Nature. 2003; 424(6952):1032-4. DOI: 10.1038/nature01954. View

HIRSCH , Fye . Monte Carlo method for magnetic impurities in metals. Phys Rev Lett. 1986; 56(23):2521-2524. DOI: 10.1103/PhysRevLett.56.2521. View

Klotz S, Braden M . Phonon dispersion of bcc iron to 10 GPa. Phys Rev Lett. 2000; 85(15):3209-12. DOI: 10.1103/PhysRevLett.85.3209. View

Tateno S, Hirose K, Ohishi Y, Tatsumi Y . The structure of iron in Earth's inner core. Science. 2010; 330(6002):359-61. DOI: 10.1126/science.1194662. View

Dai X, Savrasov S, Kotliar G, Migliori A, Ledbetter H, Abrahams E . Calculated phonon spectra of plutonium at high temperatures. Science. 2003; 300(5621):953-5. DOI: 10.1126/science.1083428. View

Souvatzis P, Eriksson O, Katsnelson M, Rudin S . Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory. Phys Rev Lett. 2008; 100(9):095901. DOI: 10.1103/PhysRevLett.100.095901. View

10.

Dubrovinsky L, Dubrovinskaia N, Narygina O, Kantor I, Kuznetzov A, Prakapenka V . Body-centered cubic iron-nickel alloy in Earth's core. Science. 2007; 316(5833):1880-3. DOI: 10.1126/science.1142105. View

11.

Chen , Fu , Ho , Harmon . Calculations for the transverse N-point phonons in bcc Zr, Nb, and Mo. Phys Rev B Condens Matter. 1985; 31(10):6775-6778. DOI: 10.1103/physrevb.31.6775. View

12.

Leonov I, Poteryaev A, Anisimov V, Vollhardt D . Electronic correlations at the α-γ structural phase transition in paramagnetic iron. Phys Rev Lett. 2011; 106(10):106405. DOI: 10.1103/PhysRevLett.106.106405. View

13.

Lichtenstein A, Katsnelson M, Kotliar G . Finite-temperature magnetism of transition metals: an ab initio dynamical mean-field theory. Phys Rev Lett. 2001; 87(6):067205. DOI: 10.1103/PhysRevLett.87.067205. View

14.

Zarestky , Stassis . Lattice dynamics of gamma -Fe. Phys Rev B Condens Matter. 1987; 35(9):4500-4502. DOI: 10.1103/physrevb.35.4500. View

15.

METZNER , Vollhardt . Correlated lattice fermions in d=. Phys Rev Lett. 1989; 62(3):324-327. DOI: 10.1103/PhysRevLett.62.324. View

16.

Steinle-Neumann G, Stixrude L, Cohen R, Gulseren O . Elasticity of iron at the temperature of the Earth's inner core. Nature. 2001; 413(6851):57-60. DOI: 10.1038/35092536. View

17.

Glazyrin K, Pourovskii L, Dubrovinsky L, Narygina O, McCammon C, Hewener B . Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition. Phys Rev Lett. 2014; 110(11):117206. DOI: 10.1103/PhysRevLett.110.117206. View

18.

Stixrude L . Structure of iron to 1 Gbar and 40, 000 K. Phys Rev Lett. 2012; 108(5):055505. DOI: 10.1103/PhysRevLett.108.055505. View

19.

Vocadlo L, Alfe D, Gillan M, Wood I, Brodholt J, Price G . Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core. Nature. 2003; 424(6948):536-9. DOI: 10.1038/nature01829. View