Phonons and elasticity of cementite through the Curie temperature

Mauger, L.; Herriman, J. E.; Hellman, O.; Tracy, S. J.; Lucas, M. S.; Muñoz, J. A.; Xiao, Yuming; Li, J.; Fultz, B.

doi:10.1103/PhysRevB.95.024308

Title: Phonons and elasticity of cementite through the Curie temperature

Authors:: Mauger, L.; Herriman, J. E.; Hellman, O.; Tracy, S. J.; Lucas, M. S.; Muñoz, J. A.; Xiao, Yuming; Li, J.; Fultz, B.

Publication Date:: Fri Jan 20 00:00:00 EST 2017

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1341274

Grant/Contract Number:: AC02-05CH11231; AC05-06OR23100; AC02-06CH11357; NA0001974; FG02-99ER45775

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B

Additional Journal Information:: Journal Name: Physical Review. B Journal Volume: 95 Journal Issue: 2; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Mauger, L., Herriman, J. E., Hellman, O., Tracy, S. J., Lucas, M. S., Muñoz, J. A., Xiao, Yuming, Li, J., and Fultz, B. Phonons and elasticity of cementite through the Curie temperature.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.95.024308.

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                    Mauger, L., Herriman, J. E., Hellman, O., Tracy, S. J., Lucas, M. S., Muñoz, J. A., Xiao, Yuming, Li, J., & Fultz, B. Phonons and elasticity of cementite through the Curie temperature.  United States.  https://doi.org/10.1103/PhysRevB.95.024308

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                    Mauger, L., Herriman, J. E., Hellman, O., Tracy, S. J., Lucas, M. S., Muñoz, J. A., Xiao, Yuming, Li, J., and Fultz, B. Fri .  
"Phonons and elasticity of cementite through the Curie temperature".  United States.  https://doi.org/10.1103/PhysRevB.95.024308.

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@article{osti_1341274,

  title        = {Phonons and elasticity of cementite through the Curie temperature},

  author       = {Mauger, L. and Herriman, J. E. and Hellman, O. and Tracy, S. J. and Lucas, M. S. and Muñoz, J. A. and Xiao, Yuming and Li, J. and Fultz, B.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.95.024308},

  journal      = {Physical Review. B},

  number       = 2,

  volume       = 95,

  place        = {United States},

  year         = {Fri Jan 20 00:00:00 EST 2017},

  month        = {Fri Jan 20 00:00:00 EST 2017}

}

Copy to clipboard

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Title: Phonons and elasticity of cementite through the Curie temperature

Citation Formats

Thermal expansion and crystal structure of cementite, Fe 3 C, between 4 and 600 K determined by time-of-flight neutron powder diffraction journal, January 2004

Generalized Gradient Approximation Made Simple journal, October 1996

Temperature-dependent effective third-order interatomic force constants from first principles journal, October 2013

On the cementite structure journal, September 1965

Magnetic Instabilities in F e 3 C Cementite Particles Observed with Fe K -Edge X-Ray Circular Dichroism under Pressure journal, February 2005

Characterization of ultrafine -Fe(C), -Fe(C) and Fe3C particles synthesized by arc-discharge in methane journal, April 1998

Simulations of cementite: An analytical potential for the Fe-C system journal, April 2009

Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic, and electronic excitations journal, September 2011

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides journal, February 2014

Nonstoichiometry and growth of some Fe carbides journal, August 2013

Effect of temperature on sound velocities of compressed Fe3C, a candidate component of the Earth's inner core journal, September 2011

Special points for Brillouin-zone integrations journal, June 1976

Ab initio molecular dynamics for open-shell transition metals journal, November 1993

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

Temperature dependent effective potential method for accurate free energy calculations of solids journal, March 2013

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

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Assessment of elastic anisotropy and incipient plasticity in Fe 3 C by nanoindentation journal, September 2011

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal, October 2011

CONUSS and PHOENIX: Evaluation of nuclear resonant scattering data journal, March 2000

Hyperfine Interactions of Fe 57 in Fe 3 C journal, August 1971

Large spontaneous magnetostrictive softening below the Curie temperature of Fe3C Invar particles journal, November 2004

MATERIALS SCIENCE: Stronger, Tougher Steels journal, May 2008

Extreme elastic anisotropy of cementite, Fe3C: First-principles calculations and experimental evidence journal, October 2008

Lattice dynamics of anharmonic solids from first principles journal, November 2011

Vibrational thermodynamics of materials journal, May 2010

Ultrasonic study of the temperature and hydrostatic-pressure dependences of the elastic properties of polycrystalline cementite (Fe3C) journal, August 2003

Compression of Fe 3 C to 30 GPa at room temperature journal, April 2002

Unexpected strain-stiffening in crystalline solids journal, April 2013

Electronic structure analysis of the pressure induced metamagnetic transition and magnetovolume anomaly in Fe 3 C—cementite journal, November 2005

Magnetic transition in compressed Fe 3 C from x-ray emission spectroscopy journal, December 2004

Decomposition Behavior of Fe3C under Ar Atmosphere journal, January 2014

Production of bulk cementite and its characterization journal, August 2001

Thermodynamic properties of cementite () journal, March 2010

Structurally hidden magnetic transitions in Fe 3 C at high pressures journal, April 2012

Pressure-induced magnetic transition and sound velocities of Fe 3 C: Implications for carbon in the Earth's inner core journal, January 2008

Origin of Predominance of Cementite among Iron Carbides in Steel at Elevated Temperature journal, July 2010

Thermal, compositional, and compressional demagnetization of cementite journal, November 2015

Structural, elastic, and electronic properties of Fe3C from first principles journal, February 2008

Experimental measurement of Young’s modulus from a single crystalline cementite journal, July 2014

Carbon in the core journal, June 1993

Thermal expansion and crystal structure of cementite, Fe ₃ C, between 4 and 600 K determined by time-of-flight neutron powder diffraction
journal, January 2004

Generalized Gradient Approximation Made Simple
journal, October 1996

Temperature-dependent effective third-order interatomic force constants from first principles
journal, October 2013

On the cementite structure
journal, September 1965

Magnetic Instabilities in ${F e}_{3} C$ Cementite Particles Observed with Fe $K$ -Edge X-Ray Circular Dichroism under Pressure
journal, February 2005

Characterization of ultrafine -Fe(C), -Fe(C) and Fe3C particles synthesized by arc-discharge in methane
journal, April 1998

Simulations of cementite: An analytical potential for the Fe-C system
journal, April 2009

Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic, and electronic excitations
journal, September 2011

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides
journal, February 2014

Nonstoichiometry and growth of some Fe carbides
journal, August 2013

Effect of temperature on sound velocities of compressed Fe3C, a candidate component of the Earth's inner core
journal, September 2011

Special points for Brillouin-zone integrations
journal, June 1976

Ab initio molecular dynamics for open-shell transition metals
journal, November 1993

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

Temperature dependent effective potential method for accurate free energy calculations of solids
journal, March 2013

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

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Assessment of elastic anisotropy and incipient plasticity in Fe ₃ C by nanoindentation
journal, September 2011

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

CONUSS and PHOENIX: Evaluation of nuclear resonant scattering data
journal, March 2000

Hyperfine Interactions of ${}^{57}{Fe}$ in ${Fe}_{3}$ C
journal, August 1971

Large spontaneous magnetostrictive softening below the Curie temperature of Fe3C Invar particles
journal, November 2004

MATERIALS SCIENCE: Stronger, Tougher Steels
journal, May 2008

Extreme elastic anisotropy of cementite, Fe3C: First-principles calculations and experimental evidence
journal, October 2008

Lattice dynamics of anharmonic solids from first principles
journal, November 2011

Vibrational thermodynamics of materials
journal, May 2010

Ultrasonic study of the temperature and hydrostatic-pressure dependences of the elastic properties of polycrystalline cementite (Fe3C)
journal, August 2003

Compression of Fe 3 C to 30 GPa at room temperature
journal, April 2002

Unexpected strain-stiffening in crystalline solids
journal, April 2013

Electronic structure analysis of the pressure induced metamagnetic transition and magnetovolume anomaly in Fe ₃ C—cementite
journal, November 2005

Magnetic transition in compressed ${Fe}_{3} C$ from x-ray emission spectroscopy
journal, December 2004

Decomposition Behavior of Fe3C under Ar Atmosphere
journal, January 2014

Production of bulk cementite and its characterization
journal, August 2001

Thermodynamic properties of cementite ()
journal, March 2010

Structurally hidden magnetic transitions in Fe $_{3}$ C at high pressures
journal, April 2012

Pressure-induced magnetic transition and sound velocities of Fe ₃ C: Implications for carbon in the Earth's inner core
journal, January 2008

Origin of Predominance of Cementite among Iron Carbides in Steel at Elevated Temperature
journal, July 2010

Thermal, compositional, and compressional demagnetization of cementite
journal, November 2015

Structural, elastic, and electronic properties of Fe3C from first principles
journal, February 2008

Experimental measurement of Young’s modulus from a single crystalline cementite
journal, July 2014

Carbon in the core
journal, June 1993