First-principles study of crystallographic slip modes in ω-Zr

Kumar, Anil; Kumar, M. Arul; Beyerlein, Irene Jane

doi:10.1038/s41598-017-09153-w

Title: First-principles study of crystallographic slip modes in ω-Zr

Abstract

We use first-principles density functional theory to study the preferred modes of slip in the high-pressure ω phase of Zr. The generalized stacking fault energy surfaces associated with shearing on nine distinct crystallographic slip modes in the hexagonal ω-Zr crystal are calculated, from which characteristics such as ideal shear stress, the dislocation Burgers vector, and possible accompanying atomic shuffles, are extracted. Comparison of energy barriers and ideal shear stresses suggests that the favorable modes are prismatic < c >, prismatic-II <101¯0> and pyramidal-II < c+a >, which are distinct from the ground state hexagonal close packed α phase of Zr. Operation of these three modes can accommodate any deformation state. The relative preferences among the identified slip modes are examined using a mean-field crystal plasticity model and comparing the calculated deformation texture with the measurement. In conclusion, knowledge of the basic crystallographic modes of slip is critical to understanding and analyzing the plastic deformation behavior of ω-Zr or mixed α-ω phase-Zr.

Authors:

Kumar, Anil ^[1];

^[1]; Beyerlein, Irene Jane ^[2]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of California, Santa Barbara, CA (United States)

Publication Date:: Mon Aug 21 00:00:00 EDT 2017

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

Sponsoring Org.:: USDOE Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1398913

Report Number(s):: LA-UR-16-26920
Journal ID: ISSN 2045-2322

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Material Science

Citation Formats


                    Kumar, Anil, Kumar, M. Arul, and Beyerlein, Irene Jane. First-principles study of crystallographic slip modes in ω-Zr.  United States: N. p., 2017. 
Web.  doi:10.1038/s41598-017-09153-w.

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                    Kumar, Anil, Kumar, M. Arul, & Beyerlein, Irene Jane. First-principles study of crystallographic slip modes in ω-Zr.  United States.  https://doi.org/10.1038/s41598-017-09153-w

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                    Kumar, Anil, Kumar, M. Arul, and Beyerlein, Irene Jane. Mon .  
"First-principles study of crystallographic slip modes in ω-Zr".  United States.  https://doi.org/10.1038/s41598-017-09153-w.  https://www.osti.gov/servlets/purl/1398913.

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@article{osti_1398913,

  title        = {First-principles study of crystallographic slip modes in ω-Zr},

  author       = {Kumar, Anil and Kumar, M. Arul and Beyerlein, Irene Jane},

  abstractNote = {We use first-principles density functional theory to study the preferred modes of slip in the high-pressure ω phase of Zr. The generalized stacking fault energy surfaces associated with shearing on nine distinct crystallographic slip modes in the hexagonal ω-Zr crystal are calculated, from which characteristics such as ideal shear stress, the dislocation Burgers vector, and possible accompanying atomic shuffles, are extracted. Comparison of energy barriers and ideal shear stresses suggests that the favorable modes are prismatic < c >, prismatic-II <101¯0> and pyramidal-II < c+a >, which are distinct from the ground state hexagonal close packed α phase of Zr. Operation of these three modes can accommodate any deformation state. The relative preferences among the identified slip modes are examined using a mean-field crystal plasticity model and comparing the calculated deformation texture with the measurement. In conclusion, knowledge of the basic crystallographic modes of slip is critical to understanding and analyzing the plastic deformation behavior of ω-Zr or mixed α-ω phase-Zr.},

  doi          = {10.1038/s41598-017-09153-w},

  journal      = {Scientific Reports},

  number       = 1,

  volume       = 7,

  place        = {United States},

  year         = {Mon Aug 21 00:00:00 EDT 2017},

  month        = {Mon Aug 21 00:00:00 EDT 2017}

}

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This paper presents a multi-level crystal plasticity-based simulation framework for modeling mechanical response and microstructure evolution of Ti-6Al-4V with α-lath/lamellar microstructures. Here, the model is a correlated structure visco-plastic self-consistent (CS-VPSC) formulation linking three scales: a single crystals micro-scale, a lath/lamellar colony meso-scale, and a lath/lamellar aggregate macro-scale. A selected hardening law for the evolution of critical resolved shear stress per slip system used in CS-VPSC is phenomenological. However, it adjusts the resistances of basal and prismatic slip systems based on the geometry of slip transfer between adjacent lamellae. Consistent with experimental evidences, the resolved shear stress on the pyramidalmore »« less
https://doi.org/10.1016/j.actamat.2020.116502

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Direct measurement of critical resolved shear stress of prismatic and basal slip in polycrystalline Ti using high energy X-ray diffraction microscopy

Journal Article Wang, L. ; Zheng, Z. ; Phukan, H. ; ... - Acta Materialia

Knowledge of the critical resolved shear stress (CRSS) values of different slip modes is important for accurately modeling plastic deformation of hexagonal materials. Here, we demonstrate that CRSS can be directly measured with an in-situ high energy X-ray diffraction microscopy (HEDM) experiment. A commercially pure Ti tensile specimen was deformed up to 2.6% strain. In-situ far-field HEDM experiments were carried out to track the evolution of crystallographic orientations, centers of masses, and stress states of 1153 grains in a material volume of 1.1mm×1mm×1mm. Predominant prismatic slip was identified in 18 grains, where the orientation change occurred primarily by rotation aroundmore »« less
Cited by 107
https://doi.org/10.1016/j.actamat.2017.05.015

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Crystallographic texture formation in Fe-9wt%Si alloy during deformation and phase transition at high pressure

Journal Article Vasin, Roman N. ; Kunz, Martin ; Wenk, Hans-Rudolf ; ... - Geophysical Journal International

SUMMARY The seismic anisotropy of the Earth's solid inner core has been the topic of much research. It could be explained by the crystallographic preferred orientation (CPO) developing during convection. The likely phase is hexagonal close-packed iron (hcp), alloyed with nickel and some lighter elements. Here we use high energy synchrotron X-rays to study CPO in Fe-9wt%Si, uniaxially compressed in a diamond anvil cell in radial geometry. The experiments reveal that strong preferred orientation forms in the low-pressure body-centred cubic (bcc) phase that appears to be softer than pure iron. CPO is attributed to dominant {110}<111> slip. The onset of the bcc→hcp transition occurs at a pressure of ≈15 GPa, and the alloy remains in a two phase bcc + hcp state up to 40 GPa. The hcp phase forms first with a distinct {11more »« less
https://doi.org/10.1093/gji/ggad099
Slip systems and dislocation emission from crack tips in single crystal TiC at low temperatures

Journal Article Chien, F R ; Ning, X J ; Heuer, A H - Acta Materialia

Low temperature (20--90 0C) plastic deformation in TiC{sub 0.91} single crystals has been studied using microindentations on (111), (001) and (110) surfaces, the dislocation structures around microindents being characterized by transmission electron microscopy (TEM). Deformation occurs primarily by {l_brace}111{r_brace}<1{bar 1}0> and {l_brace}110{r_brace}<1{bar 1}0> slip, with the favored slip system determined by crystal orientation. Indentations below 300 C produced distinct dislocation half loops-hexagonal loops arising from {l_brace}111{r_brace} slip and elongated loops from {l_brace}110{r_brace} slip. At 500 C, much more extensive plastic deformation occurred, accomplished mainly by the motion of edge dislocations from these same systems. The dislocation configurations suggest a relativelymore »« less
https://doi.org/10.1016/1359-6454(95)00360-6

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Title: First-principles study of crystallographic slip modes in ω-Zr

Abstract

Citation Formats

Orientation relationship between α-phase and high-pressure ω-phase of pure group IV transition metals journal, March 2015

Generalized Gradient Approximation Made Simple journal, October 1996

Orientation relationship between α-phase and high-pressure ω-phase of pure group IV transition metals journal, March 2015

Dislocation Mean Free Paths and Strain Hardening of Crystals journal, June 2008

Projector augmented-wave method journal, December 1994

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

Dislocations and stacking faults journal, January 1970

Development of ferrite rolling textures in low- and extra low-carbon steels journal, November 1990

Simulation of rolling textures of b.c.c. metals considering grain interactions and crystallographic slip on {110}, {112} and {123} planes journal, June 1995

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

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

Modeling of rolling texture development in a ferritic chromium steel journal, November 1997

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

The deformation of zirconium-oxygen single crystals journal, February 1968

Nonbasal deformation modes of HCP metals and alloys: Role of dislocation source and mobility journal, March 2002

Simulation of rolling textures of b.c.c. metals considering grain interactions and crystallographic slip on {110}, {112} and {123} planes journal, June 1995

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

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

Dislocation Mean Free Paths and Strain Hardening of Crystals journal, June 2008

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

Microstructure and texture evolution during equal channel angular extrusion of interstitial-free steel: Effects of die angle and processing route journal, February 2007

Zur Theorie der Elastizit�tsgrenze und der Festigkeit kristallinischer K�rper journal, July 1926

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

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

Etude en microscopie electronique du glissement pyramidal {1122} 〈1123〉 dans le magnesium journal, June 1972

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

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

Modeling of rolling texture development in a ferritic chromium steel journal, November 1997

Experimental constraints on the phase diagram of elemental zirconium journal, July 2005

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

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

Dislocations and stacking faults journal, January 1970

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

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

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

Role of twinning on texture evolution of silver during equal channel angular extrusion journal, January 2007

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

New high-pressure phase transition in zirconium metal journal, January 1990

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

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

Temperature Dependence of the Activity of Deformation Modes in an HCP Zirconium Alloy journal, April 2013

Simulation of dislocation patterns in multislip journal, November 2002

An evaluation of rate-controlling obstacles for low-temperature deformation of zirconium journal, April 1971

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

Magnesium interatomic potential for simulating plasticity and fracture phenomena journal, December 2014

Plastic deformation of zirconium single crystals journal, July 1971

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

The structure of 〈 c + a 〉 type dislocation loops in magnesium journal, April 2014

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

Role of twinning on texture evolution of silver during equal channel angular extrusion journal, January 2007

First-principles calculations of phase transition, elastic modulus, and superconductivity under pressure for zirconium journal, March 2011

Etude en microscopie electronique du glissement pyramidal {1122} 〈1123〉 dans le magnesium journal, June 1972

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

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

Temperature Dependence of the Activity of Deformation Modes in an HCP Zirconium Alloy journal, April 2013

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

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

An evaluation of rate-controlling obstacles for low-temperature deformation of zirconium journal, April 1971

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

Texture evolution of five wrought magnesium alloys during route A equal channel angular extrusion: Experiments and simulations journal, June 2005

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

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 structure of 〈 c + a 〉 type dislocation loops in magnesium journal, April 2014

Experimental constraints on the phase diagram of elemental zirconium journal, July 2005

Plastic deformation of zirconium single crystals journal, July 1971

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

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

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

Observation of crystal plasticity under high pressure with applications to the Earth's mantle journal, February 1971

Orientation relationship between α-phase and high-pressure ω-phase of pure group IV transition metals
journal, March 2015

Generalized Gradient Approximation Made Simple
journal, October 1996

Orientation relationship between α-phase and high-pressure ω-phase of pure group IV transition metals
journal, March 2015

Dislocation Mean Free Paths and Strain Hardening of Crystals
journal, June 2008

Projector augmented-wave method
journal, December 1994

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

Dislocations and stacking faults
journal, January 1970

Development of ferrite rolling textures in low- and extra low-carbon steels
journal, November 1990

Simulation of rolling textures of b.c.c. metals considering grain interactions and crystallographic slip on {110}, {112} and {123} planes
journal, June 1995

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

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

Modeling of rolling texture development in a ferritic chromium steel
journal, November 1997

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

The deformation of zirconium-oxygen single crystals
journal, February 1968

Nonbasal deformation modes of HCP metals and alloys: Role of dislocation source and mobility
journal, March 2002

Simulation of rolling textures of b.c.c. metals considering grain interactions and crystallographic slip on {110}, {112} and {123} planes
journal, June 1995

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

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

Dislocation Mean Free Paths and Strain Hardening of Crystals
journal, June 2008

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

Microstructure and texture evolution during equal channel angular extrusion of interstitial-free steel: Effects of die angle and processing route
journal, February 2007

Zur Theorie der Elastizit�tsgrenze und der Festigkeit kristallinischer K�rper
journal, July 1926

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

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

Etude en microscopie electronique du glissement pyramidal {1122} 〈1123〉 dans le magnesium
journal, June 1972

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

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

Modeling of rolling texture development in a ferritic chromium steel
journal, November 1997

Experimental constraints on the phase diagram of elemental zirconium
journal, July 2005

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

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

Dislocations and stacking faults
journal, January 1970

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

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

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

Role of twinning on texture evolution of silver during equal channel angular extrusion
journal, January 2007

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

New high-pressure phase transition in zirconium metal
journal, January 1990

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

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

Temperature Dependence of the Activity of Deformation Modes in an HCP Zirconium Alloy
journal, April 2013

Simulation of dislocation patterns in multislip
journal, November 2002

An evaluation of rate-controlling obstacles for low-temperature deformation of zirconium
journal, April 1971

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

Magnesium interatomic potential for simulating plasticity and fracture phenomena
journal, December 2014

Plastic deformation of zirconium single crystals
journal, July 1971

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

The structure of 〈 c + a 〉 type dislocation loops in magnesium
journal, April 2014

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

Role of twinning on texture evolution of silver during equal channel angular extrusion
journal, January 2007

First-principles calculations of phase transition, elastic modulus, and superconductivity under pressure for zirconium
journal, March 2011

Etude en microscopie electronique du glissement pyramidal {1122} 〈1123〉 dans le magnesium
journal, June 1972

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

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

Temperature Dependence of the Activity of Deformation Modes in an HCP Zirconium Alloy
journal, April 2013

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

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

An evaluation of rate-controlling obstacles for low-temperature deformation of zirconium
journal, April 1971

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

Texture evolution of five wrought magnesium alloys during route A equal channel angular extrusion: Experiments and simulations
journal, June 2005

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

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 structure of 〈 c + a 〉 type dislocation loops in magnesium
journal, April 2014

Experimental constraints on the phase diagram of elemental zirconium
journal, July 2005

Plastic deformation of zirconium single crystals
journal, July 1971

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

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

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

Observation of crystal plasticity under high pressure with applications to the Earth's mantle
journal, February 1971

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

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