Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

Grabowski, B.; Söderlind, P.; Hickel, T.; Neugebauer, J.

doi:10.1103/PhysRevB.84.214107

Title: Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

Authors:: Grabowski, B.; Söderlind, P.; Hickel, T.; Neugebauer, J.

Publication Date:: Fri Dec 16 00:00:00 EST 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1098425

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 84 Journal Issue: 21; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Grabowski, B., Söderlind, P., Hickel, T., and Neugebauer, J. Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca.  United States: N. p., 2011. 
Web.  doi:10.1103/PhysRevB.84.214107.

Copy to clipboard


                    Grabowski, B., Söderlind, P., Hickel, T., & Neugebauer, J. Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca.  United States.  https://doi.org/10.1103/PhysRevB.84.214107

Copy to clipboard


                    Grabowski, B., Söderlind, P., Hickel, T., and Neugebauer, J. Fri .  
"Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca".  United States.  https://doi.org/10.1103/PhysRevB.84.214107.

Copy to clipboard


                    
@article{osti_1098425,

  title        = {Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca},

  author       = {Grabowski, B. and Söderlind, P. and Hickel, T. and Neugebauer, J.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.84.214107},

  journal      = {Physical Review B},

  number       = 21,

  volume       = 84,

  place        = {United States},

  year         = {Fri Dec 16 00:00:00 EST 2011},

  month        = {Fri Dec 16 00:00:00 EST 2011}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.84.214107

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 48 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends
journal, July 2007

Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg
Physical Review B, Vol. 76, Issue 2
DOI: 10.1103/PhysRevB.76.024309

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$
journal, May 1997

Parlinski, K.; Li, Z. Q.; Kawazoe, Y.
Physical Review Letters, Vol. 78, Issue 21
DOI: 10.1103/PhysRevLett.78.4063

Rough Compressibilities of Fourteen Substances to 45,000 Kg/Cm⁲
journal, January 1938

Bridgman, P. W.
Proceedings of the American Academy of Arts and Sciences, Vol. 72, Issue 5
DOI: 10.2307/20023295

Ab initio calculation of phonon dispersions in semiconductors
journal, March 1991

Giannozzi, Paolo; de Gironcoli, Stefano; Pavone, Pasquale
Physical Review B, Vol. 43, Issue 9
DOI: 10.1103/PhysRevB.43.7231

First-principles theory of iron up to earth-core pressures: Structural, vibrational, and elastic properties
journal, June 1996

Söderlind, Per; Moriarty, John A.; Wills, John M.
Physical Review B, Vol. 53, Issue 21
DOI: 10.1103/PhysRevB.53.14063

Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions
journal, July 2001

Alfè, D.; Price, G. D.; Gillan, M. J.
Physical Review B, Vol. 64, Issue 4
DOI: 10.1103/PhysRevB.64.045123

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

Dick, A.; Körmann, F.; Hickel, T.
Physical Review B, Vol. 84, Issue 12
DOI: 10.1103/PhysRevB.84.125101

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

Formation energies of point defects at finite temperatures
journal, October 2010

Grabowski, B.; Hickel, T.; Neugebauer, J.
physica status solidi (b), Vol. 248, Issue 6
DOI: 10.1002/pssb.201046302

Crystal Structures of Calcium IV and V under High Pressure
journal, August 2008

Fujihisa, Hiroshi; Nakamoto, Yuki; Shimizu, Katsuya
Physical Review Letters, Vol. 101, Issue 9
DOI: 10.1103/PhysRevLett.101.095503

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

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Accuracy of equation-of-state formulations
journal, February 2000

Cohen, Ronald E.; Gülseren, Oguz; Hemley, Russell J.
American Mineralogist, Vol. 85, Issue 2
DOI: 10.2138/am-2000-2-312

Van der Waals density functionals applied to solids
journal, May 2011

Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
Physical Review B, Vol. 83, Issue 19
DOI: 10.1103/PhysRevB.83.195131

A Born–Oppenheimer approximation for path integrals with an application to electron solvation in polarizable fluids
journal, August 1993

Cao, J.; Berne, B. J.
The Journal of Chemical Physics, Vol. 99, Issue 4
DOI: 10.1063/1.465198

Understanding the Phase Transitions of the ${Ni}_{2} MnGa$ Magnetic Shape Memory System from First Principles
journal, January 2009

Uijttewaal, M. A.; Hickel, T.; Neugebauer, J.
Physical Review Letters, Vol. 102, Issue 3
DOI: 10.1103/PhysRevLett.102.035702

Zur Quantentheorie der Molekeln
journal, January 1927

Born, M.; Oppenheimer, R.
Annalen der Physik, Vol. 389, Issue 20
DOI: 10.1002/andp.19273892002

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

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

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

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Lattice dynamics of fcc Ca
journal, March 1983

Stassis, C.; Zaretsky, J.; Misemer, D. K.
Physical Review B, Vol. 27, Issue 6
DOI: 10.1103/PhysRevB.27.3303

Inhomogeneous Electron Gas
journal, November 1964

Hohenberg, P.; Kohn, W.
Physical Review, Vol. 136, Issue 3B, p. B864-B871
DOI: 10.1103/PhysRev.136.B864

Compressibility of solids
journal, January 1987

Vinet, P.; Ferrante, J.; Rose, J. H.
Journal of Geophysical Research, Vol. 92, Issue B9
DOI: 10.1029/JB092iB09p09319

High-Pressure Phases of Calcium: Density-Functional Theory and Diffusion Quantum Monte Carlo Approach
journal, December 2010

Teweldeberhan, A. M.; Dubois, J. L.; Bonev, S. A.
Physical Review Letters, Vol. 105, Issue 23
DOI: 10.1103/PhysRevLett.105.235503

Ab initio melting curve of the fcc phase of aluminum
journal, May 2002

Vočadlo, Lidunka; Alfè, Dario
Physical Review B, Vol. 65, Issue 21
DOI: 10.1103/PhysRevB.65.214105

Metastable lattice stabilities for the elements
journal, October 1988

Saunders, N.; Miodownik, A. P.; Dinsdale, A. T.
Calphad, Vol. 12, Issue 4
DOI: 10.1016/0364-5916(88)90038-7

SGTE data for pure elements
journal, October 1991

Dinsdale, A. T.
Calphad, Vol. 15, Issue 4
DOI: 10.1016/0364-5916(91)90030-N

Advancing density functional theory to finite temperatures: methods and applications in steel design
journal, December 2011

Hickel, T.; Grabowski, B.; Körmann, F.
Journal of Physics: Condensed Matter, Vol. 24, Issue 5
DOI: 10.1088/0953-8984/24/5/053202

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

Ceperley, D. M.; Alder, B. J.
Physical Review Letters, Vol. 45, Issue 7, p. 566-569
DOI: 10.1103/PhysRevLett.45.566

The Specific Heats of Magnesium, Calcium, Zinc, Aluminum and Silver at high Temperatures
journal, May 1924

Eastman, E. D.; Williams, A. M.; Young, T. F.
Journal of the American Chemical Society, Vol. 46, Issue 5
DOI: 10.1021/ja01670a010

The Compressibility of Thirty Metals as a Function of Pressure and Temperature
journal, January 1923

Bridgman, P. W.
Proceedings of the American Academy of Arts and Sciences, Vol. 58, Issue 5
DOI: 10.2307/20025987

Compressibility of 18 metals to 45 kbar
journal, October 1970

Vaboya, S. N.; Kennedy, G. C.
Journal of Physics and Chemistry of Solids, Vol. 31, Issue 10
DOI: 10.1016/0022-3697(70)90247-7

Negative thermal expansion of diamond and zinc-blende semiconductors
journal, July 1989

Biernacki, Slawomir; Scheffler, Matthias
Physical Review Letters, Vol. 63, Issue 3
DOI: 10.1103/PhysRevLett.63.290

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

Perdew, J. P.; Zunger, Alex
Physical Review B, Vol. 23, Issue 10, p. 5048-5079
DOI: 10.1103/PhysRevB.23.5048

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

Methfessel, M.; Paxton, A. T.
Physical Review B, Vol. 40, Issue 6
DOI: 10.1103/PhysRevB.40.3616

Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite
journal, December 1995

Kresse, G.; Furthmüller, J.; Hafner, J.
Europhysics Letters (EPL), Vol. 32, Issue 9
DOI: 10.1209/0295-5075/32/9/005

Ab initio up to the melting point: Anharmonicity and vacancies in aluminum
journal, April 2009

Grabowski, B.; Ismer, L.; Hickel, T.
Physical Review B, Vol. 79, Issue 13
DOI: 10.1103/PhysRevB.79.134106

Experimental equations of state for calcium, strontium, and barium metals to 20 kbar from 4 to 295 K
journal, February 1990

Anderson, M. S.; Swenson, C. A.; Peterson, D. T.
Physical Review B, Vol. 41, Issue 6
DOI: 10.1103/PhysRevB.41.3329

High-pressure phases of calcium and their finite-temperature phase boundaries
journal, October 2008

Teweldeberhan, A. M.; Bonev, S. A.
Physical Review B, Vol. 78, Issue 14
DOI: 10.1103/PhysRevB.78.140101

Theory of the crystal structures of cerium and the light actinides
journal, November 1998

Soderlind, Per
Advances in Physics, Vol. 47, Issue 6
DOI: 10.1080/000187398243492

Thermodynamics of Point Defects and Their Relation with Bulk Properties
journal, November 1987

Varotsos, P. A.; Alexopoulos, K. D.; Simmons, Ralph O.
Physics Today, Vol. 40, Issue 11
DOI: 10.1063/1.2820277

Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions
journal, July 2008

Körmann, F.; Dick, A.; Grabowski, B.
Physical Review B, Vol. 78, Issue 3
DOI: 10.1103/PhysRevB.78.033102

Similar Records in DOE PAGES and OSTI.GOV collections:

First-principles study of phonon anomalies and the bcc-hcp martensitic phase transition

Technical Report Chen, Y

First-principles total energy calculations have been performed for transition metal Zr in the ..omega.., bcc, hcp, fcc structures and for Ba in the bcc, fcc structures. From our calculations we obtained equilibrium lattice constants, cohesive energies, bulk moduli and energy difference between the bcc and the hcp phases which are in good agreement with experiment. The total energy of ..omega.. phase was found to be very close to that of hcp phase in Zr. Recent neutron scattering experiments on a single crystal of bcc Ba have revealed that the longitudinal branch along the (100) direction is lower than the transversemore »« less
First-principles study of phonon anomalies and the BCC-HCP Martensitic phase transition

Thesis/Dissertation Chen, Y

First principles total energy calculations were performed for Zr in the omega, bcc, hcp, fcc structures and for Ba in the bcc, fcc structures. From the calculations equilibrium lattice constants, cohesive energies, bulk moduli, and energy difference between the bcc and the hcp phases were obtained that are in good agreement with experiment. The total energy of the omega phase was found to be very close to that of hcp phase in Zr. Recent neutron scattering experiments on a single crystal of bcc Ba revealed that the longitudinal branch along the (100) directions is lower than the transverse branch. Thismore »« less
Phase transition from fcc to bcc structure of the Cu-clusters during nanocrystallization of Fe{sub 85.2}Si{sub 1}B{sub 9}P{sub 4}Cu{sub 0.8} soft magnetic alloy

Journal Article Nishijima, Masahiko ; Matsuura, Makoto ; Takenaka, Kana ; ... - AIP Advances

A role of Cu on the nanocrystallization of an Fe{sub 85.2}Si{sub 1}B{sub 9}P{sub 4}Cu{sub 0.8} alloy was investigated by X-ray absorption fine structure (XAFS) and transmission electron microscopy (TEM). The Cu K-edge XAFS results show that local structure around Cu is disordered for the as-quenched sample whereas it changes to fcc-like structure at 613 K. The fcc Cu-clusters are, however, thermodynamically unstable and begin to transform into bcc structure at 638 K. An explicit bcc structure is observed for the sample annealed at 693 K for 600 s in which TEM observation shows that precipitated bcc-Fe crystallites with ∼12 nmmore »« less
https://doi.org/10.1063/1.4880241
Phonon instabilities in high-pressure bcc-fcc and the isostructural fcc-fcc phase transitions of Cs

Journal Article Xie, Jianjun ; Chen, S P ; Tse, John S ; ... - Physical Review. B, Condensed Matter and Materials Physics

The phonon instabilities of cesium related to its pressure-induced bcc-to-fcc{sup (1)}-to-fcc{sup (2)} phase transitions are studied using the density-functional perturbation theory. It is found that at low pressure, both the bcc and fcc Cs are dynamically stable, but fcc is thermodynamically metastable. The high-pressure phase transitions of Cs from bcc to fcc{sup (1)} and from fcc{sup (1)} to fcc{sup (2)} are related to the phonon instabilities of the long-wavelength acoustic modes resulted from the negative tetragonal shear elastic constant C{sup '}=(1/2)(C{sub 11}-C{sub 12}). During the fcc{sup (1)}-to-fcc{sup (2)} phase transition, all the phonon modes become soft, making it the mostmore »« less
https://doi.org/10.1103/PhysRevB.62.3624
Contribution of electronic excitations to the entropy of crystals: The relative stabilities of the hcp, fcc, and bcc structures among the transition metals

Journal Article Watson, R E ; Weinert, M - Phys. Rev. B: Condens. Matter; (United States)

The entropy contributions to the relative stability of one crystal structure versus another due to electronic excitations are calculated in lowest order. While the electronic contribution is but a small part of the total entropy of a crystal, the change in these terms with change in structure is as large as the entropy changes inferred from experiment. One will not have a complete accounting of such entropy effects until there are detailed estimates of the phonon contributions. However, the present results offer the possibility of dividing the experimental values into electronic and phonon terms and attributing to each the temperaturemore »« less
https://doi.org/10.1103/PhysRevB.30.1641

Similar Records

Title: Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

Citation Formats

Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends journal, July 2007

Generalized Gradient Approximation Made Simple journal, October 1996

First-Principles Determination of the Soft Mode in Cubic ZrO 2 journal, May 1997

Rough Compressibilities of Fourteen Substances to 45,000 Kg/Cm⁲ journal, January 1938

Ab initio calculation of phonon dispersions in semiconductors journal, March 1991

First-principles theory of iron up to earth-core pressures: Structural, vibrational, and elastic properties journal, June 1996

Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions journal, July 2001

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

Projector augmented-wave method journal, December 1994

Formation energies of point defects at finite temperatures journal, October 2010

Crystal Structures of Calcium IV and V under High Pressure journal, August 2008

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

Accuracy of equation-of-state formulations journal, February 2000

Van der Waals density functionals applied to solids journal, May 2011

A Born–Oppenheimer approximation for path integrals with an application to electron solvation in polarizable fluids journal, August 1993

Understanding the Phase Transitions of the Ni 2 MnGa Magnetic Shape Memory System from First Principles journal, January 2009

Zur Quantentheorie der Molekeln journal, January 1927

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

Lattice dynamics of fcc Ca journal, March 1983

Inhomogeneous Electron Gas journal, November 1964

Compressibility of solids journal, January 1987

High-Pressure Phases of Calcium: Density-Functional Theory and Diffusion Quantum Monte Carlo Approach journal, December 2010

Ab initio melting curve of the fcc phase of aluminum journal, May 2002

Metastable lattice stabilities for the elements journal, October 1988

SGTE data for pure elements journal, October 1991

Advancing density functional theory to finite temperatures: methods and applications in steel design journal, December 2011

Ground State of the Electron Gas by a Stochastic Method journal, August 1980

The Specific Heats of Magnesium, Calcium, Zinc, Aluminum and Silver at high Temperatures journal, May 1924

The Compressibility of Thirty Metals as a Function of Pressure and Temperature journal, January 1923

Compressibility of 18 metals to 45 kbar journal, October 1970

Negative thermal expansion of diamond and zinc-blende semiconductors journal, July 1989

Self-interaction correction to density-functional approximations for many-electron systems journal, May 1981

High-precision sampling for Brillouin-zone integration in metals journal, August 1989

Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite journal, December 1995

Ab initio up to the melting point: Anharmonicity and vacancies in aluminum journal, April 2009

Experimental equations of state for calcium, strontium, and barium metals to 20 kbar from 4 to 295 K journal, February 1990

High-pressure phases of calcium and their finite-temperature phase boundaries journal, October 2008

Theory of the crystal structures of cerium and the light actinides journal, November 1998

Thermodynamics of Point Defects and Their Relation with Bulk Properties journal, November 1987

Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions journal, July 2008

Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends
journal, July 2007

Generalized Gradient Approximation Made Simple
journal, October 1996

First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$
journal, May 1997

Rough Compressibilities of Fourteen Substances to 45,000 Kg/Cm⁲
journal, January 1938

Ab initio calculation of phonon dispersions in semiconductors
journal, March 1991

First-principles theory of iron up to earth-core pressures: Structural, vibrational, and elastic properties
journal, June 1996

Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions
journal, July 2001

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

Projector augmented-wave method
journal, December 1994

Formation energies of point defects at finite temperatures
journal, October 2010

Crystal Structures of Calcium IV and V under High Pressure
journal, August 2008

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

Accuracy of equation-of-state formulations
journal, February 2000

Van der Waals density functionals applied to solids
journal, May 2011

A Born–Oppenheimer approximation for path integrals with an application to electron solvation in polarizable fluids
journal, August 1993

Understanding the Phase Transitions of the ${Ni}_{2} MnGa$ Magnetic Shape Memory System from First Principles
journal, January 2009

Zur Quantentheorie der Molekeln
journal, January 1927

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

Lattice dynamics of fcc Ca
journal, March 1983

Inhomogeneous Electron Gas
journal, November 1964

Compressibility of solids
journal, January 1987

High-Pressure Phases of Calcium: Density-Functional Theory and Diffusion Quantum Monte Carlo Approach
journal, December 2010

Ab initio melting curve of the fcc phase of aluminum
journal, May 2002

Metastable lattice stabilities for the elements
journal, October 1988

SGTE data for pure elements
journal, October 1991

Advancing density functional theory to finite temperatures: methods and applications in steel design
journal, December 2011

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

The Specific Heats of Magnesium, Calcium, Zinc, Aluminum and Silver at high Temperatures
journal, May 1924

The Compressibility of Thirty Metals as a Function of Pressure and Temperature
journal, January 1923

Compressibility of 18 metals to 45 kbar
journal, October 1970

Negative thermal expansion of diamond and zinc-blende semiconductors
journal, July 1989

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite
journal, December 1995

Ab initio up to the melting point: Anharmonicity and vacancies in aluminum
journal, April 2009

Experimental equations of state for calcium, strontium, and barium metals to 20 kbar from 4 to 295 K
journal, February 1990

High-pressure phases of calcium and their finite-temperature phase boundaries
journal, October 2008

Theory of the crystal structures of cerium and the light actinides
journal, November 1998

Thermodynamics of Point Defects and Their Relation with Bulk Properties
journal, November 1987

Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions
journal, July 2008