Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys

Ehemann, Robert C.; Wilkins, John W.

doi:10.1103/PhysRevB.96.184105

Title: Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys

Authors:: Ehemann, Robert C.; Wilkins, John W.

Publication Date:: Fri Nov 10 00:00:00 EST 2017

Sponsoring Org.:: USDOE

OSTI Identifier:: 1408266

Grant/Contract Number:: FG02-99ER45795

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 96 Journal Issue: 18; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Ehemann, Robert C., and Wilkins, John W. Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.96.184105.

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                    Ehemann, Robert C., & Wilkins, John W. Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys.  United States.  https://doi.org/10.1103/PhysRevB.96.184105

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                    Ehemann, Robert C., and Wilkins, John W. Fri .  
"Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys".  United States.  https://doi.org/10.1103/PhysRevB.96.184105.

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@article{osti_1408266,

  title        = {Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys},

  author       = {Ehemann, Robert C. and Wilkins, John W.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.96.184105},

  journal      = {Physical Review B},

  number       = 18,

  volume       = 96,

  place        = {United States},

  year         = {Fri Nov 10 00:00:00 EST 2017},

  month        = {Fri Nov 10 00:00:00 EST 2017}

}

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Title: Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys

Citation Formats

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Titanium-niobium, a new finishing wire alloy journal, February 2000

Origin of shear induced β to ω transition in Ti–Nb-based alloys journal, June 2015

Effect of Zr and Sn on Young's modulus and superelasticity of Ti–Nb-based alloys journal, December 2006

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Martensitic transformation, shape memory effect and superelasticity of Ti–Nb binary alloys journal, May 2006

Detection of one-dimensional migration of single self-interstitial atoms in tungsten using high-voltage electron microscopy journal, May 2016

Ab initio calculations for search optimization of multicomponent alloy configurations conference, January 2016

Highly optimized empirical potential model of silicon journal, October 2000

Effect of Nb on the Microstructure, Mechanical Properties, Corrosion Behavior, and Cytotoxicity of Ti-Nb Alloys journal, September 2015

A simple empirical N -body potential for transition metals journal, July 1984

Theory-guided bottom-up design of β-titanium alloys as biomaterials based on first principles calculations: Theory and experiments journal, August 2007

The physical properties of niobium, tantalum, molybdenum and tungsten journal, April 1960

Thermal expansion and microstructural analysis of experimental metal-ceramic titanium alloys journal, October 2003

Ab initiomolecular dynamics for liquid metals journal, January 1993

Multiple deformation mechanisms of Ti–22.4Nb–0.73Ta–2.0Zr–1.34O alloy journal, February 2009

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

Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys journal, June 2012

Temperature-induced martensitic phase transitions in gum-metal approximants: First-principles investigations for Ti 3 Nb journal, August 2011

Experimental evidence of concurrent compositional and structural instabilities leading to ω precipitation in titanium–molybdenum alloys journal, January 2012

Comparative study of structure formation and mechanical behavior of age-hardened Ti–Nb–Zr and Ti–Nb–Ta shape memory alloys journal, May 2015

Molecular dynamics simulation of the martensitic phase transformation in NiAl alloys journal, September 2010

Quasiatoms: An approach to atoms in nonuniform electronic systems journal, August 1980

Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties journal, October 2012

Elastic Constants of Niobium from 4.2° to 300°K journal, November 1965

Core structure of a screw dislocation in Ti from density functional theory and classical potentials journal, February 2012

Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures journal, May 2014

Application of the Embedded-Atom Method to Covalent Materials: A Semiempirical Potential for Silicon journal, December 1987

Semiempirical modified embedded-atom potentials for silicon and germanium journal, September 1989

Elastic properties of Gum Metal journal, December 2006

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal, February 1997

A modified embedded atom method interatomic potential for silicon journal, March 2007

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

Interatomic potentials for atomistic simulations of the Ti-Al system journal, July 2003

Stress-introduced α″ martensite and twinning in a multifunctional titanium alloy journal, January 2008

Manufacturing, Structure Control, and Functional Testing of Ti–Nb-Based SMA for Medical Application journal, March 2016

Force-matched embedded-atom method potential for niobium journal, April 2010

Ab initio based empirical potential used to study the mechanical properties of molybdenum journal, June 2012

Lattice and elastic constants of titanium–niobium monoborides containing aluminum and vanadium journal, February 2007

Robust structural identification via polyhedral template matching journal, May 2016

Interatomic Potentials from First-Principles Calculations: The Force-Matching Method journal, June 1994

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

Strain glass transition in a multifunctional β-type Ti alloy journal, February 2014

First-principles study of binary bcc alloys using special quasirandom structures journal, June 2004

Ab initio simulations of the structure, energetics and mobility of radiation-induced point defects in bcc Nb journal, September 2016

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

On dislocation involvement in Ti–Nb gum metal plasticity journal, May 2013

Multifunctional Alloys Obtained via a Dislocation-Free Plastic Deformation Mechanism journal, April 2003

Twinning in bcc metals under shock loading: a challenge to empirical potentials journal, September 2011

Structure identification methods for atomistic simulations of crystalline materials journal, May 2012

Ab initio pseudopotential study of vacancies and self-interstitials in hcp titanium journal, July 2009

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal, December 2009

Elastic constants of body-centered-cubic titanium monocrystals journal, May 2004

Elastic constants of single crystalline β-Ti70Nb30 journal, February 2012

Free migration of self-interstitials in bcc refractory metals journal, February 1978

An efficient method for finding the minimum of a function of several variables without calculating derivatives journal, February 1964

Giant faults in deformed Gum Metal journal, August 2008

Interatomic potentials for monoatomic metals from experimental data and ab initio calculations journal, February 1999

On the mechanism of superelasticity in Gum metal journal, February 2009

Mechanical Properties and Shape Memory Behavior of Ti-Nb Alloys journal, January 2004

Elastic softening behavior of Ti–Nb single crystal near martensitic transformation temperature journal, September 2010

A modified embedded atom method interatomic potential for alloy SiGe journal, June 2010

Shape memory properties of Ti–Nb–Mo biomedical alloys journal, July 2010

Ab initio based empirical potential applied to tungsten at high pressure journal, May 2017

Origin of substantial plastic deformation in Gum Metals journal, April 2008

Classical potential describes martensitic phase transformations between the α , β , and ω titanium phases journal, August 2008

Defect parameters of b.c.c. metals: group-specific trends journal, August 1991

New intrinsic mechanism on gum-like superelasticity of multifunctional alloys journal, July 2013

Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition journal, October 2015

Elastic properties of β, α ′′ and ω metastable phases in Ti–Nb alloy from first-principles journal, November 2007

Self-accommodation in Ti–Nb shape memory alloys journal, August 2009

Generalized Gradient Approximation Made Simple
journal, October 1996

Atomistic modeling of the γ and γ′-phases of the Ni–Al system
journal, April 2004

Development of an interatomic potential for the Ni-Al system
journal, December 2009

Elastic constants of Ti–40 at.% Nb at 298 °K
journal, March 1973

Projector augmented-wave method
journal, December 1994

Determination of (C11-C12C11-C12) in Ti–36Nb–2Ta–3Zr–0.3O (wt.%) (Gum metal)
journal, September 2008

Lattice parameters and relative stability of α″ phase in binary titanium alloys from first-principles calculations
journal, April 2013

Interatomic potentials for ternary Nb - Ti - Al alloys
journal, January 1996

Titanium-niobium, a new finishing wire alloy
journal, February 2000

Origin of shear induced β to ω transition in Ti–Nb-based alloys
journal, June 2015

Effect of Zr and Sn on Young's modulus and superelasticity of Ti–Nb-based alloys
journal, December 2006

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Martensitic transformation, shape memory effect and superelasticity of Ti–Nb binary alloys
journal, May 2006

Detection of one-dimensional migration of single self-interstitial atoms in tungsten using high-voltage electron microscopy
journal, May 2016

Ab initio calculations for search optimization of multicomponent alloy configurations
conference, January 2016

Highly optimized empirical potential model of silicon
journal, October 2000

Effect of Nb on the Microstructure, Mechanical Properties, Corrosion Behavior, and Cytotoxicity of Ti-Nb Alloys
journal, September 2015

A simple empirical N -body potential for transition metals
journal, July 1984

Theory-guided bottom-up design of β-titanium alloys as biomaterials based on first principles calculations: Theory and experiments
journal, August 2007

The physical properties of niobium, tantalum, molybdenum and tungsten
journal, April 1960

Thermal expansion and microstructural analysis of experimental metal-ceramic titanium alloys
journal, October 2003

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Multiple deformation mechanisms of Ti–22.4Nb–0.73Ta–2.0Zr–1.34O alloy
journal, February 2009

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

Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys
journal, June 2012

Temperature-induced martensitic phase transitions in gum-metal approximants: First-principles investigations for Ti $_{3}$ Nb
journal, August 2011

Experimental evidence of concurrent compositional and structural instabilities leading to ω precipitation in titanium–molybdenum alloys
journal, January 2012

Comparative study of structure formation and mechanical behavior of age-hardened Ti–Nb–Zr and Ti–Nb–Ta shape memory alloys
journal, May 2015

Molecular dynamics simulation of the martensitic phase transformation in NiAl alloys
journal, September 2010

Quasiatoms: An approach to atoms in nonuniform electronic systems
journal, August 1980

Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties
journal, October 2012

Elastic Constants of Niobium from 4.2° to 300°K
journal, November 1965

Core structure of a screw dislocation in Ti from density functional theory and classical potentials
journal, February 2012

Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures
journal, May 2014

Application of the Embedded-Atom Method to Covalent Materials: A Semiempirical Potential for Silicon
journal, December 1987

Semiempirical modified embedded-atom potentials for silicon and germanium
journal, September 1989

Elastic properties of Gum Metal
journal, December 2006

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

A modified embedded atom method interatomic potential for silicon
journal, March 2007

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

Interatomic potentials for atomistic simulations of the Ti-Al system
journal, July 2003

Stress-introduced α″ martensite and twinning in a multifunctional titanium alloy
journal, January 2008

Manufacturing, Structure Control, and Functional Testing of Ti–Nb-Based SMA for Medical Application
journal, March 2016

Force-matched embedded-atom method potential for niobium
journal, April 2010

Ab initio based empirical potential used to study the mechanical properties of molybdenum
journal, June 2012

Lattice and elastic constants of titanium–niobium monoborides containing aluminum and vanadium
journal, February 2007

Robust structural identification via polyhedral template matching
journal, May 2016

Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
journal, June 1994

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

Strain glass transition in a multifunctional β-type Ti alloy
journal, February 2014

First-principles study of binary bcc alloys using special quasirandom structures
journal, June 2004

Ab initio simulations of the structure, energetics and mobility of radiation-induced point defects in bcc Nb
journal, September 2016

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

On dislocation involvement in Ti–Nb gum metal plasticity
journal, May 2013

Multifunctional Alloys Obtained via a Dislocation-Free Plastic Deformation Mechanism
journal, April 2003

Twinning in bcc metals under shock loading: a challenge to empirical potentials
journal, September 2011

Structure identification methods for atomistic simulations of crystalline materials
journal, May 2012

Ab initio pseudopotential study of vacancies and self-interstitials in hcp titanium
journal, July 2009

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

Elastic constants of body-centered-cubic titanium monocrystals
journal, May 2004

Elastic constants of single crystalline β-Ti70Nb30
journal, February 2012

Free migration of self-interstitials in bcc refractory metals
journal, February 1978

An efficient method for finding the minimum of a function of several variables without calculating derivatives
journal, February 1964

Giant faults in deformed Gum Metal
journal, August 2008

Interatomic potentials for monoatomic metals from experimental data and ab initio calculations
journal, February 1999

On the mechanism of superelasticity in Gum metal
journal, February 2009

Mechanical Properties and Shape Memory Behavior of Ti-Nb Alloys
journal, January 2004

Elastic softening behavior of Ti–Nb single crystal near martensitic transformation temperature
journal, September 2010

A modified embedded atom method interatomic potential for alloy SiGe
journal, June 2010

Shape memory properties of Ti–Nb–Mo biomedical alloys
journal, July 2010

Ab initio based empirical potential applied to tungsten at high pressure
journal, May 2017

Origin of substantial plastic deformation in Gum Metals
journal, April 2008

Classical potential describes martensitic phase transformations between the $α$ , $β$ , and $ω$ titanium phases
journal, August 2008

Defect parameters of b.c.c. metals: group-specific trends
journal, August 1991

New intrinsic mechanism on gum-like superelasticity of multifunctional alloys
journal, July 2013

Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition
journal, October 2015

Elastic properties of β, α ^′′ and ω metastable phases in Ti–Nb alloy from first-principles
journal, November 2007

Self-accommodation in Ti–Nb shape memory alloys
journal, August 2009

Modified embedded-atom method interatomic potentials for the $Mg − Al$ alloy system
journal, February 2007

Interatomic potential for the ternary Ni–Al–Co system and application to atomistic modeling of the B2–L1 ₀ martensitic transformation
journal, July 2015