First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes

Kumar, Anil; Bronkhorst, Curt A.; Lookman, Turab

doi:10.1063/1.5007074

Title: First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes

Abstract

Here, we present first-principles density functional theory calculations to study the α-ω phase transformation in Ti and Zr and its coupling to slip modes of the two phases. We first investigate the relative energetics of all possible slip systems in the α and ω phases to predict the dominant slip system that is activated during a plastic deformation under an arbitrary load. Using this and the crystallographic orientation relationships between α and ω phases, we construct low energy α/ω interfaces and study the energetics of the slip system at the interface between α and ω to compare to the slip systems in the bulk phases. We find that for a particular crystallographic orientation relationship, where (basal)_α ∥ (prismatic–II)_ω, and [a]_α ∥ [c]_ω, the slip at the interface is preferred compared to its bulk counterparts. This implies that the plastically deformed α/ω phase with this orientation relationship prefers to retain the interface (or coexisting phases) than transforming back to the pure phase after unloading. This is consistent with the observation that the ω-phase is retained in samples loaded in flyer plate experiments or under high-pressure torsion. Furthermore, calculation of the energy barrier for α to ω phase transformation as a functionmore »« less

Authors:

Kumar, Anil ^[1]; Bronkhorst, Curt A. ^[1]; Lookman, Turab ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: 2018-01-28

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1477717

Alternate Identifier(s):: OSTI ID: 1418727

Report Number(s):: LA-UR-17-28452
Journal ID: ISSN 0021-8979

Grant/Contract Number:: AC52-06NA25396; ASC

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 123; Journal Issue: 4; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; Material Science

Citation Formats


                    Kumar, Anil, Bronkhorst, Curt A., and Lookman, Turab. First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5007074.

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                    Kumar, Anil, Bronkhorst, Curt A., & Lookman, Turab. First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes.  United States.  https://doi.org/10.1063/1.5007074

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                    Kumar, Anil, Bronkhorst, Curt A., and Lookman, Turab. Sun .  
"First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes".  United States.  https://doi.org/10.1063/1.5007074.  https://www.osti.gov/servlets/purl/1477717.

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@article{osti_1477717,

  title        = {First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes},

  author       = {Kumar, Anil and Bronkhorst, Curt A. and Lookman, Turab},

  abstractNote = {Here, we present first-principles density functional theory calculations to study the α-ω phase transformation in Ti and Zr and its coupling to slip modes of the two phases. We first investigate the relative energetics of all possible slip systems in the α and ω phases to predict the dominant slip system that is activated during a plastic deformation under an arbitrary load. Using this and the crystallographic orientation relationships between α and ω phases, we construct low energy α/ω interfaces and study the energetics of the slip system at the interface between α and ω to compare to the slip systems in the bulk phases. We find that for a particular crystallographic orientation relationship, where (basal)α ∥ (prismatic–II)ω, and [a]α ∥ [c]ω, the slip at the interface is preferred compared to its bulk counterparts. This implies that the plastically deformed α/ω phase with this orientation relationship prefers to retain the interface (or coexisting phases) than transforming back to the pure phase after unloading. This is consistent with the observation that the ω-phase is retained in samples loaded in flyer plate experiments or under high-pressure torsion. Furthermore, calculation of the energy barrier for α to ω phase transformation as a function of glide at the α/ω interface shows significant coupling between the α-ω phase transformation and slip modes in Ti and Zr.},

  doi          = {10.1063/1.5007074},

  journal      = {Journal of Applied Physics},

  number       = 4,

  volume       = 123,

  place        = {United States},

  year         = {2018},

  month        = {1}

}

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https://doi.org/10.1063/1.5007074

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Cited by: 5 works

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Figures / Tables:

FIG. 1: Effect of on-site electronic correlation (Hubbard parameter U) on relative stability of the α and ω phases under pressure for Ti and Zr. The positive pressure corresponds to hydrostatic compression in the system.

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Works referencing / citing this record:

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journal, February 2019

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Applied Physics Letters, Vol. 114, Issue 6
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Figures / Tables found in this record:

Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

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Title: First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes

Abstract

Citation Formats

Figures / Tables:

Generalized Gradient Approximation Made Simple journal, October 1996

Anisotropic shock response of titanium: Reorientation and transformation mechanisms journal, February 2014

Long-time behavior of the ω→α transition in shocked zirconium: Interplay of nucleation and plastic deformation journal, April 2016

Projector augmented-wave method journal, December 1994

Phase transformations in Titanium: Anisotropic deformation of ω phase journal, May 2014

Stability of the two-phase (α/ω) microstructure of shocked zirconium journal, April 2014

Strain rate and temperature effects on the selection of primary and secondary slip and twinning systems in HCP Zr journal, April 2015

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

Prediction of a {1122} hcp stacking fault using a modified generalized stacking-fault calculation journal, November 1997

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

First-principles LDA + U and GGA + U study of cerium oxides: Dependence on the effective U parameter journal, January 2007

Titanium α − ω phase transformation pathway and a predicted metastable structure journal, January 2016

The influence of interstitial oxygen and peak pressure on the shock loading behavior of zirconium journal, April 2005

The plasticity of highly oriented nano-layered Zr/Nb composites journal, August 2016

First-principles study of energy and atomic solubility of twinning-associated boundaries in hexagonal metals journal, February 2015

Orientation Relations During the α - ω Phase Transition of Zirconium: In Situ Texture Observations at High Pressure and Temperature journal, November 2013

Effects of structural relaxation on the generalized stacking fault energies of hexagonal-close-packed system from first-principles calculations journal, February 2015

Determination of the phase boundary of the omega to beta transition in Zr using in situ high-pressure and high-temperature X-ray diffraction journal, May 2015

Metastable phase transformation and hcp- ω transformation pathways in Ti and Zr under high hydrostatic pressures journal, July 2016

Generalized-stacking-fault energy surface and dislocation properties of aluminum journal, August 2000

A crystal plasticity model incorporating the effects of precipitates in superalloys: Application to tensile, compressive, and cyclic deformation of Inconel 718 journal, December 2017

Alpha to omega martensitic phase transformation pathways in pure Zr journal, February 2014

Dislocation locking versus easy glide in titanium and zirconium journal, July 2015

Collective nature of plasticity in mediating phase transformation under shock compression journal, June 2014

First-principles study of crystallographic slip modes in ω-Zr journal, August 2017

Thermal equations of state of the α , β , and ω phases of zirconium journal, May 2005

An atomic-scale modeling and experimental study of 〈 c + a 〉 dislocations in Mg journal, May 2017

The Peierls Stress of Dislocations: An Analytic Formula journal, January 1997

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

Special points for Brillouin-zone integrations journal, June 1976

Plastic deformation of zirconium single crystals journal, July 1971

Crystal Structures of Titanium, Zirconium, and Hafnium at High Pressures journal, April 1963

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

Ideal Pure Shear Strength of Aluminum and Copper journal, October 2002

Embrittlement of Metal by Solute Segregation-Induced Amorphization journal, April 2010

Intrinsic stacking faults in body-centred cubic crystals journal, October 1968

First Order Pyramidal Slip of $$1/3\ \langle 1\bar{2}10\rangle $$ 1 / 3 ⟨ 1 2 ¯ 10 ⟩ Screw Dislocations in Zirconium journal, September 2014

Shock-induced α–ω transition in titanium journal, September 2001

Bulk nanocrystalline ω-Zr by high-pressure torsion journal, February 2008

The ω-phase in zirconium base alloys journal, August 1960

Solid-Solid Transitions in Titanium and Zirconium at High Pressures journal, July 1963

The influence of phase and substructural evolution during dynamic loading on subsequent mechanical properties of zirconium journal, December 2013

Isothermal annealing of shocked zirconium: Stability of the two-phase α / ω microstructure journal, June 2015

Phase changes and the equation of state of Zr journal, August 2005

Temperature-dependent stability of stacking faults in Al, Cu and Ni: first-principles analysis journal, September 2014

Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study journal, January 2016

A self-consistent anisotropic approach for the simulation of plastic deformation and texture development of polycrystals: Application to zirconium alloys journal, September 1993

The kinetics of the ω to α phase transformation in Zr, Ti: Analysis of data from shock-recovered samples and atomistic simulations journal, September 2014

The Lattice Constants of High Purity Alpha Titanium journal, September 1962

The crystallography and deformation modes of hexagonal close-packed metals journal, January 1967

Transformation pathway from alpha to omega and texture evolution in Zr via high-pressure torsion journal, February 2019

Generalized Gradient Approximation Made Simple
journal, October 1996

Anisotropic shock response of titanium: Reorientation and transformation mechanisms
journal, February 2014

Long-time behavior of the ω→α transition in shocked zirconium: Interplay of nucleation and plastic deformation
journal, April 2016

Projector augmented-wave method
journal, December 1994

Phase transformations in Titanium: Anisotropic deformation of ω phase
journal, May 2014

Stability of the two-phase (α/ω) microstructure of shocked zirconium
journal, April 2014

Strain rate and temperature effects on the selection of primary and secondary slip and twinning systems in HCP Zr
journal, April 2015

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

Prediction of a {1122} hcp stacking fault using a modified generalized stacking-fault calculation
journal, November 1997

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

First-principles $LDA + U$ and $GGA + U$ study of cerium oxides: Dependence on the effective U parameter
journal, January 2007

Titanium $α − ω$ phase transformation pathway and a predicted metastable structure
journal, January 2016

The influence of interstitial oxygen and peak pressure on the shock loading behavior of zirconium
journal, April 2005

The plasticity of highly oriented nano-layered Zr/Nb composites
journal, August 2016

First-principles study of energy and atomic solubility of twinning-associated boundaries in hexagonal metals
journal, February 2015

Orientation Relations During the $α$ - $ω$ Phase Transition of Zirconium: In Situ Texture Observations at High Pressure and Temperature
journal, November 2013

Effects of structural relaxation on the generalized stacking fault energies of hexagonal-close-packed system from first-principles calculations
journal, February 2015

Determination of the phase boundary of the omega to beta transition in Zr using in situ high-pressure and high-temperature X-ray diffraction
journal, May 2015

Metastable phase transformation and hcp- ω transformation pathways in Ti and Zr under high hydrostatic pressures
journal, July 2016

Generalized-stacking-fault energy surface and dislocation properties of aluminum
journal, August 2000

A crystal plasticity model incorporating the effects of precipitates in superalloys: Application to tensile, compressive, and cyclic deformation of Inconel 718
journal, December 2017

Alpha to omega martensitic phase transformation pathways in pure Zr
journal, February 2014

Dislocation locking versus easy glide in titanium and zirconium
journal, July 2015

Collective nature of plasticity in mediating phase transformation under shock compression
journal, June 2014

First-principles study of crystallographic slip modes in ω-Zr
journal, August 2017

Thermal equations of state of the $α$ , $β$ , and $ω$ phases of zirconium
journal, May 2005

An atomic-scale modeling and experimental study of $〈 c + a 〉$ dislocations in Mg
journal, May 2017

The Peierls Stress of Dislocations: An Analytic Formula
journal, January 1997

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

Special points for Brillouin-zone integrations
journal, June 1976

Plastic deformation of zirconium single crystals
journal, July 1971

Crystal Structures of Titanium, Zirconium, and Hafnium at High Pressures
journal, April 1963

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

Ideal Pure Shear Strength of Aluminum and Copper
journal, October 2002

Embrittlement of Metal by Solute Segregation-Induced Amorphization
journal, April 2010

Intrinsic stacking faults in body-centred cubic crystals
journal, October 1968

First Order Pyramidal Slip of $$1/3\ \langle 1\bar{2}10\rangle $$ 1 / 3 ⟨ 1 2 ¯ 10 ⟩ Screw Dislocations in Zirconium
journal, September 2014

Shock-induced α–ω transition in titanium
journal, September 2001

Bulk nanocrystalline ω-Zr by high-pressure torsion
journal, February 2008

The ω-phase in zirconium base alloys
journal, August 1960

Solid-Solid Transitions in Titanium and Zirconium at High Pressures
journal, July 1963

The influence of phase and substructural evolution during dynamic loading on subsequent mechanical properties of zirconium
journal, December 2013

Isothermal annealing of shocked zirconium: Stability of the two-phase $α / ω$ microstructure
journal, June 2015

Phase changes and the equation of state of Zr
journal, August 2005

Temperature-dependent stability of stacking faults in Al, Cu and Ni: first-principles analysis
journal, September 2014

Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study
journal, January 2016

A self-consistent anisotropic approach for the simulation of plastic deformation and texture development of polycrystals: Application to zirconium alloys
journal, September 1993

The kinetics of the ω to α phase transformation in Zr, Ti: Analysis of data from shock-recovered samples and atomistic simulations
journal, September 2014

The Lattice Constants of High Purity Alpha Titanium
journal, September 1962

The crystallography and deformation modes of hexagonal close-packed metals
journal, January 1967

Transformation pathway from alpha to omega and texture evolution in Zr via high-pressure torsion
journal, February 2019