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

Abstract

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

Authors:

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

Publication Date:: Tue Nov 24 00:00:00 EST 2015

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

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1332450

Alternate Identifier(s):: OSTI ID: 1227034

Grant/Contract Number:: NA0001982

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Volume: 92; Journal Issue: 18; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Lian, Chao -Sheng, Wang, Jian -Tao, and Chen, Changfeng. Ab initio study of the anharmonic lattice dynamics of iron at the γ-δ phase transition.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.92.184110.

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                    Lian, Chao -Sheng, Wang, Jian -Tao, & Chen, Changfeng. Ab initio study of the anharmonic lattice dynamics of iron at the γ-δ phase transition.  United States.  https://doi.org/10.1103/PhysRevB.92.184110

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                    Lian, Chao -Sheng, Wang, Jian -Tao, and Chen, Changfeng. Tue .  
"Ab initio study of the anharmonic lattice dynamics of iron at the γ-δ phase transition".  United States.  https://doi.org/10.1103/PhysRevB.92.184110.  https://www.osti.gov/servlets/purl/1332450.

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@article{osti_1332450,

  title        = {Ab initio study of the anharmonic lattice dynamics of iron at the γ-δ phase transition},

  author       = {Lian, Chao -Sheng and Wang, Jian -Tao and Chen, Changfeng},

  abstractNote = {Used first-principles calculations to explore the anharmonic lattice dynamics in high-pressure phase transitions in iron.},

  doi          = {10.1103/PhysRevB.92.184110},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 18,

  volume       = 92,

  place        = {United States},

  year         = {Tue Nov 24 00:00:00 EST 2015},

  month        = {Tue Nov 24 00:00:00 EST 2015}

}

Copy to clipboard

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https://doi.org/10.1103/PhysRevB.92.184110

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Cited by: 10 works

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Works referenced in this record:

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Works referencing / citing this record:

Iron under conditions close to the α − γ − ϵ triple point
journal, May 2018

Dewaele, Agnès; Svitlyk, Volodymyr; Bottin, François
Applied Physics Letters, Vol. 112, Issue 20
DOI: 10.1063/1.5030192

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics
journal, June 2016

Alling, B.; Körmann, F.; Grabowski, B.
Physical Review B, Vol. 93, Issue 22
DOI: 10.1103/physrevb.93.224411

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics
collection, January 2016

Alling, Björn; Körmann, Fritz; Grabowski, Blazej
Universität Stuttgart
DOI: 10.18419/opus-11333

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

Abstract

Citation Formats

The lattice expansion of iron journal, May 1955

Energetics of bcc-fcc lattice deformation in iron journal, December 1989

The lattice stability of metals—III. Iron journal, May 1963

Microscopic Theory of the Temperature-Pressure Phase Diagram of Iron journal, January 1983

Components of the Thermodynamic Functions of Iron journal, June 1956

Computer-simulation study of high-temperature phase stability in iron journal, January 1998

SGTE data for pure elements journal, October 1991

Modeling of thermodynamic properties for Bcc, Fcc, liquid, and amorphous iron journal, November 2001

Thermodynamic properties and equation of state of fcc aluminum and bcc iron, derived from a lattice vibrational method journal, May 2010

Phonon softening and martensitic transformation in α-Fe journal, June 1997

Role of vibrational entropy in the stabilization of the high-temperature phases of iron journal, May 2014

Nonharmonic phonons in α -iron at high temperatures journal, August 2014

Phonon Dispersion Relation for Iron journal, October 1967

Neutron scattering measurements of phonons in iron above and below T c journal, September 1985

Lattice dynamics of γ -Fe journal, March 1987

Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron journal, March 2012

Temperature Dependent Magnon-Phonon Coupling in bcc Fe from Theory and Experiment journal, October 2014

Electronic Correlations at the α − γ Structural Phase Transition in Paramagnetic Iron journal, March 2011

Calculated phonon spectra of paramagnetic iron at the α - γ phase transition journal, January 2012

Spin-wave method for the total energy of paramagnetic state journal, May 2012

Effect of magnetic state on the γ − α transition in iron: First-principles calculations of the Bain transformation path journal, March 2009

Density-functional study of paramagnetic iron journal, October 2011

Electronic correlations determine the phase stability of iron up to the melting temperature journal, July 2014

Vibrational thermodynamics of materials journal, May 2010

Dynamical Precursors of Martensitic Transitions journal, February 1995

Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory journal, March 2008

The self-consistent ab initio lattice dynamical method journal, January 2009

Dynamical stabilization of the body centered cubic phase in lanthanum and thorium by phonon–phonon interaction journal, March 2009

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Projector augmented-wave method journal, December 1994

Generalized Gradient Approximation Made Simple journal, October 1996

Special points for Brillouin-zone integrations journal, June 1976

Total-energy calculations for Si with a first-principles linear-combination-of-atomic-orbitals method journal, January 1982

Magnetism and mechanical stability of α -iron journal, August 2002

Dynamical stability of body center cubic iron at the Earth's core conditions journal, May 2010

Temperature-driven α-to-β phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics journal, December 2011

Temperature dependence of the elastic constants in α‐iron single crystals: relationship to spin order and diffusion anomalies journal, August 1972

Phonon dispersion of bcc cerium journal, June 2001

Calculated Phonon Spectra of Plutonium at High Temperatures journal, May 2003

Iron under conditions close to the α − γ − ϵ triple point journal, May 2018

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics journal, June 2016

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics collection, January 2016

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

The lattice expansion of iron
journal, May 1955

Energetics of bcc-fcc lattice deformation in iron
journal, December 1989

The lattice stability of metals—III. Iron
journal, May 1963

Microscopic Theory of the Temperature-Pressure Phase Diagram of Iron
journal, January 1983

Components of the Thermodynamic Functions of Iron
journal, June 1956

Computer-simulation study of high-temperature phase stability in iron
journal, January 1998

SGTE data for pure elements
journal, October 1991

Modeling of thermodynamic properties for Bcc, Fcc, liquid, and amorphous iron
journal, November 2001

Thermodynamic properties and equation of state of fcc aluminum and bcc iron, derived from a lattice vibrational method
journal, May 2010

Phonon softening and martensitic transformation in α-Fe
journal, June 1997

Role of vibrational entropy in the stabilization of the high-temperature phases of iron
journal, May 2014

Nonharmonic phonons in $α$ -iron at high temperatures
journal, August 2014

Phonon Dispersion Relation for Iron
journal, October 1967

Neutron scattering measurements of phonons in iron above and below $T_{c}$
journal, September 1985

Lattice dynamics of γ -Fe
journal, March 1987

Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron
journal, March 2012

Temperature Dependent Magnon-Phonon Coupling in bcc Fe from Theory and Experiment
journal, October 2014

Electronic Correlations at the $α − γ$ Structural Phase Transition in Paramagnetic Iron
journal, March 2011

Calculated phonon spectra of paramagnetic iron at the $α$ - $γ$ phase transition
journal, January 2012

Spin-wave method for the total energy of paramagnetic state
journal, May 2012

Effect of magnetic state on the $γ − α$ transition in iron: First-principles calculations of the Bain transformation path
journal, March 2009

Density-functional study of paramagnetic iron
journal, October 2011

Electronic correlations determine the phase stability of iron up to the melting temperature
journal, July 2014

Vibrational thermodynamics of materials
journal, May 2010

Dynamical Precursors of Martensitic Transitions
journal, February 1995

Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory
journal, March 2008

The self-consistent ab initio lattice dynamical method
journal, January 2009

Dynamical stabilization of the body centered cubic phase in lanthanum and thorium by phonon–phonon interaction
journal, March 2009

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Projector augmented-wave method
journal, December 1994

Generalized Gradient Approximation Made Simple
journal, October 1996

Special points for Brillouin-zone integrations
journal, June 1976

Total-energy calculations for Si with a first-principles linear-combination-of-atomic-orbitals method
journal, January 1982

Magnetism and mechanical stability of $α$ -iron
journal, August 2002

Dynamical stability of body center cubic iron at the Earth's core conditions
journal, May 2010

Temperature-driven α-to-β phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics
journal, December 2011

Temperature dependence of the elastic constants in α‐iron single crystals: relationship to spin order and diffusion anomalies
journal, August 1972

Phonon dispersion of bcc cerium
journal, June 2001

Calculated Phonon Spectra of Plutonium at High Temperatures
journal, May 2003

Iron under conditions close to the α − γ − ϵ triple point
journal, May 2018

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics
journal, June 2016

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics
collection, January 2016