Ab initio study of the anharmonic lattice dynamics of iron at the γ-δ phase transition

Lian, Chao -Sheng; Wang, Jian -Tao; Chen, Changfeng

doi:10.1103/PhysRevB.92.184110

Title: Ab initio study of the anharmonic lattice dynamics of iron at the $γ - δ$ phase transition

Journal Article · Tue Nov 24 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.184110· OSTI ID:1332450

Lian, Chao -Sheng ^[1]; Wang, Jian -Tao ^[1]; Chen, Changfeng ^[2]

Chinese Academy of Sciences (CAS), Beijing (China). Beijing National Lab. for Condensed Matter Physics, Institute of Physics
Univ. of Nevada, Las Vegas, NV (United States). Dept. of Physics and High Pressure Science and Engineering Center

Used first-principles calculations to explore the anharmonic lattice dynamics in high-pressure phase transitions in iron.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Univ. of Nevada, Las Vegas, NV (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0001982

OSTI ID:: 1332450

Alternate ID(s):: OSTI ID: 1227034

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 18; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 10 works

Citation information provided by
Web of Science

References (39)

The lattice expansion of iron Basinski, Zbigniew Stanislaw; Hume-Rothery, William; Sutton, A. L. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 229, Issue 1179, p. 459-467 https://doi.org/10.1098/rspa.1955.0102	journal	May 1955
Energetics of bcc-fcc lattice deformation in iron Krasko, Genrich L.; Olson, G. B. Physical Review B, Vol. 40, Issue 17 https://doi.org/10.1103/PhysRevB.40.11536	journal	December 1989
The lattice stability of metals—III. Iron Kaufman, Larry; Clougherty, E. V.; Weiss, R. J. Acta Metallurgica, Vol. 11, Issue 5 https://doi.org/10.1016/0001-6160(63)90157-3	journal	May 1963
Microscopic Theory of the Temperature-Pressure Phase Diagram of Iron Hasegawa, H.; Pettifor, D. G. Physical Review Letters, Vol. 50, Issue 2 https://doi.org/10.1103/PhysRevLett.50.130	journal	January 1983
Components of the Thermodynamic Functions of Iron Weiss, R. J.; Tauer, K. J. Physical Review, Vol. 102, Issue 6 https://doi.org/10.1103/PhysRev.102.1490	journal	June 1956
Computer-simulation study of high-temperature phase stability in iron Osetsky, Yu. N.; Serra, A. Physical Review B, Vol. 57, Issue 2 https://doi.org/10.1103/PhysRevB.57.755	journal	January 1998
SGTE data for pure elements Dinsdale, A. T. Calphad, Vol. 15, Issue 4 https://doi.org/10.1016/0364-5916(91)90030-N	journal	October 1991
Modeling of thermodynamic properties for Bcc, Fcc, liquid, and amorphous iron Chen, Qing; Sundman, Bo Journal of Phase Equilibria, Vol. 22, Issue 6 https://doi.org/10.1007/s11669-001-0027-9	journal	November 2001
Thermodynamic properties and equation of state of fcc aluminum and bcc iron, derived from a lattice vibrational method Jacobs, Michel H. G.; Schmid-Fetzer, Rainer Physics and Chemistry of Minerals, Vol. 37, Issue 10 https://doi.org/10.1007/s00269-010-0371-6	journal	May 2010
Phonon softening and martensitic transformation in α-Fe Neuhaus, J.; Petry, W.; Krimmel, A. Physica B: Condensed Matter, Vol. 234-236 https://doi.org/10.1016/S0921-4526(96)01185-4	journal	June 1997
Role of vibrational entropy in the stabilization of the high-temperature phases of iron Neuhaus, Jürgen; Leitner, Michael; Nicolaus, Karl Physical Review B, Vol. 89, Issue 18 https://doi.org/10.1103/PhysRevB.89.184302	journal	May 2014
Nonharmonic phonons in $α$ -iron at high temperatures Mauger, L.; Lucas, M. S.; Muñoz, J. A. Physical Review B, Vol. 90, Issue 6 https://doi.org/10.1103/PhysRevB.90.064303	journal	August 2014
Phonon Dispersion Relation for Iron Minkiewicz, V. J.; Shirane, G.; Nathans, R. Physical Review, Vol. 162, Issue 3 https://doi.org/10.1103/PhysRev.162.528	journal	October 1967
Neutron scattering measurements of phonons in iron above and below $T_{c}$ Satija, S. K.; Comès, R. P.; Shirane, G. Physical Review B, Vol. 32, Issue 5 https://doi.org/10.1103/PhysRevB.32.3309	journal	September 1985
Lattice dynamics of γ -Fe Zarestky, J.; Stassis, C. Physical Review B, Vol. 35, Issue 9 https://doi.org/10.1103/PhysRevB.35.4500	journal	March 1987
Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron Körmann, F.; Dick, A.; Grabowski, B. Physical Review B, Vol. 85, Issue 12 https://doi.org/10.1103/PhysRevB.85.125104	journal	March 2012
Temperature Dependent Magnon-Phonon Coupling in bcc Fe from Theory and Experiment Körmann, F.; Grabowski, B.; Dutta, B. Physical Review Letters, Vol. 113, Issue 16 https://doi.org/10.1103/PhysRevLett.113.165503	journal	October 2014
Electronic Correlations at the $α − γ$ Structural Phase Transition in Paramagnetic Iron Leonov, I.; Poteryaev, A. I.; Anisimov, V. I. Physical Review Letters, Vol. 106, Issue 10 https://doi.org/10.1103/PhysRevLett.106.106405	journal	March 2011
Calculated phonon spectra of paramagnetic iron at the $α$ - $γ$ phase transition Leonov, I.; Poteryaev, A. I.; Anisimov, V. I. Physical Review B, Vol. 85, Issue 2 https://doi.org/10.1103/PhysRevB.85.020401	journal	January 2012
Spin-wave method for the total energy of paramagnetic state Ruban, A. V.; Razumovskiy, V. I. Physical Review B, Vol. 85, Issue 17 https://doi.org/10.1103/PhysRevB.85.174407	journal	May 2012
Effect of magnetic state on the $γ − α$ transition in iron: First-principles calculations of the Bain transformation path Okatov, S. V.; Kuznetsov, A. R.; Gornostyrev, Yu. N. Physical Review B, Vol. 79, Issue 9 https://doi.org/10.1103/PhysRevB.79.094111	journal	March 2009
Density-functional study of paramagnetic iron Zhang, Hualei; Johansson, Börje; Vitos, Levente Physical Review B, Vol. 84, Issue 14 https://doi.org/10.1103/PhysRevB.84.140411	journal	October 2011
Electronic correlations determine the phase stability of iron up to the melting temperature Leonov, I.; Poteryaev, A. I.; Gornostyrev, Yu. N. Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep05585	journal	July 2014
Vibrational thermodynamics of materials Fultz, Brent Progress in Materials Science, Vol. 55, Issue 4 https://doi.org/10.1016/j.pmatsci.2009.05.002	journal	May 2010
Dynamical Precursors of Martensitic Transitions Petry, W. Le Journal de Physique IV, Vol. 05, Issue C2 https://doi.org/10.1051/jp4:1995202	journal	February 1995
Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory Souvatzis, P.; Eriksson, O.; Katsnelson, M. I. Physical Review Letters, Vol. 100, Issue 9 https://doi.org/10.1103/PhysRevLett.100.095901	journal	March 2008
The self-consistent ab initio lattice dynamical method Souvatzis, P.; Eriksson, O.; Katsnelson, M. I. Computational Materials Science, Vol. 44, Issue 3 https://doi.org/10.1016/j.commatsci.2008.06.016	journal	January 2009
Dynamical stabilization of the body centered cubic phase in lanthanum and thorium by phonon–phonon interaction Souvatzis, P.; Björkman, T.; Eriksson, O. Journal of Physics: Condensed Matter, Vol. 21, Issue 17 https://doi.org/10.1088/0953-8984/21/17/175402	journal	March 2009
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Total-energy calculations for Si with a first-principles linear-combination-of-atomic-orbitals method Harmon, B. N.; Weber, W.; Hamann, D. R. Physical Review B, Vol. 25, Issue 2 https://doi.org/10.1103/PhysRevB.25.1109	journal	January 1982
Magnetism and mechanical stability of $α$ -iron Hsueh, H. C.; Crain, J.; Guo, G. Y. Physical Review B, Vol. 66, Issue 5 https://doi.org/10.1103/PhysRevB.66.052420	journal	August 2002
Dynamical stability of body center cubic iron at the Earth's core conditions Luo, W.; Johansson, B.; Eriksson, O. Proceedings of the National Academy of Sciences, Vol. 107, Issue 22 https://doi.org/10.1073/pnas.1004076107	journal	May 2010
Temperature-driven α-to-β phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics Souvatzis, P.; Arapan, S.; Eriksson, O. EPL (Europhysics Letters), Vol. 96, Issue 6 https://doi.org/10.1209/0295-5075/96/66006	journal	December 2011
Temperature dependence of the elastic constants in α‐iron single crystals: relationship to spin order and diffusion anomalies Dever, D. J. Journal of Applied Physics, Vol. 43, Issue 8 https://doi.org/10.1063/1.1661710	journal	August 1972
Phonon dispersion of bcc cerium Nicolaus, K.; Neuhaus, J.; Petry, W. The European Physical Journal B, Vol. 21, Issue 3 https://doi.org/10.1007/s100510170178	journal	June 2001
Calculated Phonon Spectra of Plutonium at High Temperatures Dai, X. Science, Vol. 300, Issue 5621 https://doi.org/10.1126/science.1083428	journal	May 2003

Cited By (3)

Iron under conditions close to the α − γ − ϵ triple point Dewaele, Agnès; Svitlyk, Volodymyr; Bottin, François Applied Physics Letters, Vol. 112, Issue 20 https://doi.org/10.1063/1.5030192	journal	May 2018
Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics Alling, B.; Körmann, F.; Grabowski, B. Physical Review B, Vol. 93, Issue 22 https://doi.org/10.1103/physrevb.93.224411	journal	June 2016
Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics Alling, Björn; Körmann, Fritz; Grabowski, Blazej Universität Stuttgart https://doi.org/10.18419/opus-11333	collection	January 2016

Similar Records

Magnetic properties and pairing tendencies of the iron-based superconducting ladder

{BaFe}_{2} S_{3}

: Combined ab initio and density matrix renormalization group study

Journal Article · Wed Aug 10 00:00:00 EDT 2016 · Physical Review B · OSTI ID:1332450

Patel, Niravkumar D.; Nocera, Alberto; Alvarez, Gonzalo; +3 more

Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders

A {Fe}_{2} X_{3}

(

A = Ba, K

;

X = S, Se

)

Journal Article · Wed Mar 15 00:00:00 EDT 2017 · Physical Review B · OSTI ID:1332450

Zhang, Yang; Lin, Lingfang; Zhang, Jun -Jie; +2 more

Ab initio lattice thermal conductivity of MgSiO3 across the perovskite-postperovskite phase transition

Journal Article · Mon Apr 12 00:00:00 EDT 2021 · Physical Review. B · OSTI ID:1332450

Zhang, Zhen; Wentzcovitch, Renata M.

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

Title: Ab initio study of the anharmonic lattice dynamics of iron at the γ - δ phase transition

Citation Formats

References (39)

Cited By (3)

Similar Records

Related Subjects

Title: Ab initio study of the anharmonic lattice dynamics of iron at the $γ - δ$ phase transition