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

Yeddu, Hemantha Kumar; Zong, Hongxiang; Lookman, Turab

doi:10.1016/j.actamat.2015.09.005

Title: Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study

Abstract

Here, a three dimensional (3D) elastoplastic phase-field model is developed for modeling the hydrostatic pressure-induced alpha – omega phase transformation and the reverse phase transformation, i.e. omega – alpha, in zirconium (Zr). Plastic deformation and strain hardening of the material are also considered in the model. The microstructure evolution during both phase transformations is studied. The transformation start pressures at different temperatures are predicted and are plotted as a phase diagram. The effect of phase transformations on the mechanical properties of the material is also studied. The input data corresponding to pure Zr are acquired from experimental studies as well as by using the CALPHAD method. Our simulations show that three different omega variants form as laths. On release of pressure, reverse phase transformation initiates at lath boundaries. We observe that both phase transformations are martensitic in nature and also occur at the same pressure, i.e. little hysteresis. The transformation start pressures and the kinetics of the transformation predicted by our model are in good agreement with experimental results.

Authors:

Yeddu, Hemantha Kumar ^[1]; Zong, Hongxiang ^[2];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Xian Jiaotong Univ., Xian (China). State Key Lab. for Mechanical Behavior of Materials

Publication Date:: Mon Sep 28 00:00:00 EDT 2015

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

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

OSTI Identifier:: 1457239

Alternate Identifier(s):: OSTI ID: 1358698

Report Number(s):: LA-UR-15-23225
Journal ID: ISSN 1359-6454

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Acta Materialia

Additional Journal Information:: Journal Volume: 102; Journal Issue: C; Journal ID: ISSN 1359-6454

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; Phase-field method; martensitic transformation; omega phase; microstructure; zirconium

Citation Formats


                    Yeddu, Hemantha Kumar, Zong, Hongxiang, and Lookman, Turab. Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study.  United States: N. p., 2015. 
Web.  doi:10.1016/j.actamat.2015.09.005.

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                    Yeddu, Hemantha Kumar, Zong, Hongxiang, & Lookman, Turab. Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study.  United States.  https://doi.org/10.1016/j.actamat.2015.09.005

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                    Yeddu, Hemantha Kumar, Zong, Hongxiang, and Lookman, Turab. Mon .  
"Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study".  United States.  https://doi.org/10.1016/j.actamat.2015.09.005.  https://www.osti.gov/servlets/purl/1457239.

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@article{osti_1457239,

  title        = {Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study},

  author       = {Yeddu, Hemantha Kumar and Zong, Hongxiang and Lookman, Turab},

  abstractNote = {Here, a three dimensional (3D) elastoplastic phase-field model is developed for modeling the hydrostatic pressure-induced alpha – omega phase transformation and the reverse phase transformation, i.e. omega – alpha, in zirconium (Zr). Plastic deformation and strain hardening of the material are also considered in the model. The microstructure evolution during both phase transformations is studied. The transformation start pressures at different temperatures are predicted and are plotted as a phase diagram. The effect of phase transformations on the mechanical properties of the material is also studied. The input data corresponding to pure Zr are acquired from experimental studies as well as by using the CALPHAD method. Our simulations show that three different omega variants form as laths. On release of pressure, reverse phase transformation initiates at lath boundaries. We observe that both phase transformations are martensitic in nature and also occur at the same pressure, i.e. little hysteresis. The transformation start pressures and the kinetics of the transformation predicted by our model are in good agreement with experimental results.},

  doi          = {10.1016/j.actamat.2015.09.005},

  journal      = {Acta Materialia},

  number       = C,

  volume       = 102,

  place        = {United States},

  year         = {Mon Sep 28 00:00:00 EDT 2015},

  month        = {Mon Sep 28 00:00:00 EDT 2015}

}

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Works referencing / citing this record:

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

Kumar, Anil; Kumar, M. Arul; Beyerlein, Irene J.
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Similar Records

Title: Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study

Abstract

Citation Formats

Microstructural evolution in zirconium based alloys journal, December 2008

Omega phase transformation – morphologies and mechanisms: Dedicated to Professor Dr. Knut Urban on the occasion of his 65th birthday journal, July 2006

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

Review on ω Phase in Body-Centered Cubic Metals and Alloys journal, January 2014

Omega phase in materials journal, January 1982

Pressure-induced transition in titanium metal a systematic study of the effects of uniaxial stress journal, January 2005

Modelling the effect of carbon on deformation behaviour of twinning induced plasticity steels journal, June 2011

A constitutive model for the formation of martensite in austenitic steels under large strain plasticity journal, July 2007

Anisotropic plasticity model coupled with Lode angle dependent strain-induced transformation kinetics law journal, November 2012

Phase-Field Models for Microstructure Evolution journal, August 2002

Microstructure Simulation for Solidification of Magnesium–Zinc–Yttrium Alloy by Multi-phase-field Method Coupled with CALPHAD Database journal, January 2010

Martensitic textures: Multiscale consequences of elastic compatibility journal, November 1999

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Three-dimensional field model and computer modeling of martensitic transformations journal, February 1997

A phase-field study of the physical concepts of martensitic transformations in steels journal, March 2012

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An elastoplastic phase-field model for the evolution of hydride precipitation in zirconium. Part I: Smooth specimen journal, August 2008

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Dynamic strain loading of cubic to tetragonal martensites journal, May 2006

Multi-length scale modeling of martensitic transformations in stainless steels journal, November 2012

Elastoplastic phase-field simulation of self- and plastic accommodations in martensitic transformation journal, September 2008

Strain-induced martensitic transformation in stainless steels: A three-dimensional phase-field study journal, October 2013

Phase-field modeling of the beta to omega phase transformation in Zr–Nb alloys journal, May 2015

Phase-field modeling of displacive phase transformations in elastically anisotropic and inhomogeneous polycrystals journal, September 2014

Reverse phase transformation of martensite to austenite in stainless steels: a 3D phase-field study journal, February 2014

Shape memory effect and pseudoelasticity behavior in tetragonal zirconia polycrystals: A phase field study journal, September 2014

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A phase-field model for incoherent martensitic transformations including plastic accommodation processes in the austenite journal, October 2011

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Elastoplastic phase field model for microstructure evolution journal, November 2005

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

A microscopic theory for antiphase boundary motion and its application to antiphase domain coarsening journal, June 1979

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

Kinetics of phase transformations in Ti, Zr and Hf under static and dynamic pressures journal, August 1978

A phase-field approach to athermal β→ω transformation journal, February 2012

Finite element simulations using symbolic computing journal, September 1999

Simultaneous ultrasonic and synchrotron x-ray studies on pressure induced α-ω phase transition in zirconium journal, January 2008

Enhancement of yield strength in zirconium metal through high-pressure induced structural phase transition journal, November 2007

Crystallography and a model of the α → ω phase transformation in zirconium journal, April 1981

Microscopic and crystallographic aspects of retained omega phase in shock-loaded zirconium and its formation mechanism journal, February 1995

Elasticity of ω -phase zirconium journal, October 2007

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

Microstructural evolution in zirconium based alloys
journal, December 2008

Omega phase transformation – morphologies and mechanisms: Dedicated to Professor Dr. Knut Urban on the occasion of his 65th birthday
journal, July 2006

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

Review on ω Phase in Body-Centered Cubic Metals and Alloys
journal, January 2014

Omega phase in materials
journal, January 1982

Pressure-induced transition in titanium metal a systematic study of the effects of uniaxial stress
journal, January 2005

Modelling the effect of carbon on deformation behaviour of twinning induced plasticity steels
journal, June 2011

A constitutive model for the formation of martensite in austenitic steels under large strain plasticity
journal, July 2007

Anisotropic plasticity model coupled with Lode angle dependent strain-induced transformation kinetics law
journal, November 2012

Phase-Field Models for Microstructure Evolution
journal, August 2002

Microstructure Simulation for Solidification of Magnesium–Zinc–Yttrium Alloy by Multi-phase-field Method Coupled with CALPHAD Database
journal, January 2010

Martensitic textures: Multiscale consequences of elastic compatibility
journal, November 1999

Three-dimensional phase-field modeling of martensitic microstructure evolution in steels
journal, February 2012

Three-dimensional field model and computer modeling of martensitic transformations
journal, February 1997

A phase-field study of the physical concepts of martensitic transformations in steels
journal, March 2012

Three-dimensional phase field model of proper martensitic transformation
journal, April 2001

An elastoplastic phase-field model for the evolution of hydride precipitation in zirconium. Part I: Smooth specimen
journal, August 2008

Three dimensional elasto-plastic phase field simulation of martensitic transformation in polycrystal
journal, October 2012

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journal, January 2004

Stress-assisted martensitic transformations in steels: A 3-D phase-field study
journal, April 2013

Dynamic strain loading of cubic to tetragonal martensites
journal, May 2006

Multi-length scale modeling of martensitic transformations in stainless steels
journal, November 2012

Elastoplastic phase-field simulation of self- and plastic accommodations in martensitic transformation
journal, September 2008

Strain-induced martensitic transformation in stainless steels: A three-dimensional phase-field study
journal, October 2013

Phase-field modeling of the beta to omega phase transformation in Zr–Nb alloys
journal, May 2015

Phase-field modeling of displacive phase transformations in elastically anisotropic and inhomogeneous polycrystals
journal, September 2014

Reverse phase transformation of martensite to austenite in stainless steels: a 3D phase-field study
journal, February 2014

Shape memory effect and pseudoelasticity behavior in tetragonal zirconia polycrystals: A phase field study
journal, September 2014

The simultaneous occurrence of martensitic transformation and reversion of martensite
journal, January 2014

A phase-field model for incoherent martensitic transformations including plastic accommodation processes in the austenite
journal, October 2011

Effect of martensite embryo potency on the martensitic transformations in steels—A 3D phase-field study
journal, November 2013

Elastoplastic phase field model for microstructure evolution
journal, November 2005

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

A microscopic theory for antiphase boundary motion and its application to antiphase domain coarsening
journal, June 1979

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

Kinetics of phase transformations in Ti, Zr and Hf under static and dynamic pressures
journal, August 1978

A phase-field approach to athermal β→ω transformation
journal, February 2012

Finite element simulations using symbolic computing
journal, September 1999

Simultaneous ultrasonic and synchrotron x-ray studies on pressure induced α-ω phase transition in zirconium
journal, January 2008

Enhancement of yield strength in zirconium metal through high-pressure induced structural phase transition
journal, November 2007

Crystallography and a model of the α → ω phase transformation in zirconium
journal, April 1981

Microscopic and crystallographic aspects of retained omega phase in shock-loaded zirconium and its formation mechanism
journal, February 1995

Elasticity of $ω$ -phase zirconium
journal, October 2007

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