Elastic knowledge base of bcc Ti alloys from first-principles calculations and CALPHAD-based modeling

Marker, Cassie; Shang, Shun-Li; Zhao, Ji-Cheng; Liu, Zi-Kui

doi:10.1016/j.commatsci.2017.08.037

Title: Elastic knowledge base of bcc Ti alloys from first-principles calculations and CALPHAD-based modeling

Authors:: Marker, Cassie; Shang, Shun-Li; Zhao, Ji-Cheng; Liu, Zi-Kui

Publication Date:: Fri Dec 01 00:00:00 EST 2017

Sponsoring Org.:: USDOE

OSTI Identifier:: 1765896

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Computational Materials Science

Additional Journal Information:: Journal Name: Computational Materials Science Journal Volume: 140 Journal Issue: C; Journal ID: ISSN 0927-0256

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Marker, Cassie, Shang, Shun-Li, Zhao, Ji-Cheng, and Liu, Zi-Kui. Elastic knowledge base of bcc Ti alloys from first-principles calculations and CALPHAD-based modeling.  Netherlands: N. p., 2017. 
Web.  doi:10.1016/j.commatsci.2017.08.037.

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                    Marker, Cassie, Shang, Shun-Li, Zhao, Ji-Cheng, & Liu, Zi-Kui. Elastic knowledge base of bcc Ti alloys from first-principles calculations and CALPHAD-based modeling.  Netherlands.  https://doi.org/10.1016/j.commatsci.2017.08.037

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                    Marker, Cassie, Shang, Shun-Li, Zhao, Ji-Cheng, and Liu, Zi-Kui. Fri .  
"Elastic knowledge base of bcc Ti alloys from first-principles calculations and CALPHAD-based modeling".  Netherlands.  https://doi.org/10.1016/j.commatsci.2017.08.037.

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@article{osti_1765896,

  title        = {Elastic knowledge base of bcc Ti alloys from first-principles calculations and CALPHAD-based modeling},

  author       = {Marker, Cassie and Shang, Shun-Li and Zhao, Ji-Cheng and Liu, Zi-Kui},

  abstractNote = {},

  doi          = {10.1016/j.commatsci.2017.08.037},

  journal      = {Computational Materials Science},

  number       = C,

  volume       = 140,

  place        = {Netherlands},

  year         = {Fri Dec 01 00:00:00 EST 2017},

  month        = {Fri Dec 01 00:00:00 EST 2017}

}

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https://doi.org/10.1016/j.commatsci.2017.08.037

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Title: Elastic knowledge base of bcc Ti alloys from first-principles calculations and CALPHAD-based modeling

Citation Formats

pycalphad: CALPHAD-based Computational Thermodynamics in Python journal, January 2017

Generalized Gradient Approximation Made Simple journal, October 1996

Ti based biomaterials, the ultimate choice for orthopaedic implants – A review journal, May 2009

In vitro biocompatibility, mechanical properties, and corrosion resistance of TiZrNbTaPd and TiSnNbTaPd alloys journal, July 1995

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Special quasirandom structures journal, July 1990

First-Principles Calculations and CALPHAD Modeling of Thermodynamics journal, September 2009

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

Algebraic Representation of Thermodynamic Properties and the Classification of Solutions journal, February 1948

Peculiar elastic behavior of Ti–Nb–Ta–Zr single crystals journal, July 2008

Bulk and porous metastable beta Ti–Nb–Zr(Ta) alloys for biomedical applications journal, April 2011

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Special points for Brillouin-zone integrations journal, June 1976

Structural, vibrational, and thermodynamic properties of ordered and disordered Ni 1 − x Pt x alloys from first-principles calculations journal, April 2011

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The Voigt‐Reuss‐Hill Approximation and Elastic Moduli of Polycrystalline MgO, CaF 2 , β‐ZnS, ZnSe, and CdTe journal, May 1967

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

Development of new metallic alloys for biomedical applications journal, November 2012

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

First-principles elastic constants of α- and θ-Al2O3 journal, March 2007

Computational modeling of effects of alloying elements on elastic coefficients journal, October 2010

Recent research and development in titanium alloys for biomedical applications and healthcare goods journal, January 2003

Low Young’s modulus of Ti–Nb–Ta–Zr alloys caused by softening in shear moduli c′ and c44 near lower limit of body-centered cubic phase stability journal, December 2010

Effect of Low Temperature Aging on Superelastic Behavior in Biocompatible β TiNbSn Alloy journal, January 2007

pycalphad: CALPHAD-based Computational Thermodynamics in Python
journal, January 2017

Generalized Gradient Approximation Made Simple
journal, October 1996

Ti based biomaterials, the ultimate choice for orthopaedic implants – A review
journal, May 2009

In vitro biocompatibility, mechanical properties, and corrosion resistance of TiZrNbTaPd and TiSnNbTaPd alloys
journal, July 1995

First-principles study of ternary bcc alloys using special quasi-random structures
journal, September 2009

Special quasirandom structures
journal, July 1990

First-Principles Calculations and CALPHAD Modeling of Thermodynamics
journal, September 2009

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

Algebraic Representation of Thermodynamic Properties and the Classification of Solutions
journal, February 1948

Peculiar elastic behavior of Ti–Nb–Ta–Zr single crystals
journal, July 2008

Bulk and porous metastable beta Ti–Nb–Zr(Ta) alloys for biomedical applications
journal, April 2011

Titanium alloys in total joint replacement—a materials science perspective
journal, September 1998

Special points for Brillouin-zone integrations
journal, June 1976

Structural, vibrational, and thermodynamic properties of ordered and disordered Ni $_{1 - x}$ Pt $_{x}$ alloys from first-principles calculations
journal, April 2011

Impact of ternary parameters
journal, March 2005

The Voigt‐Reuss‐Hill Approximation and Elastic Moduli of Polycrystalline MgO, CaF ₂ , β‐ZnS, ZnSe, and CdTe
journal, May 1967

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

Development of new metallic alloys for biomedical applications
journal, November 2012

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

First-principles elastic constants of α- and θ-Al2O3
journal, March 2007

Computational modeling of effects of alloying elements on elastic coefficients
journal, October 2010

Recent research and development in titanium alloys for biomedical applications and healthcare goods
journal, January 2003

Low Young’s modulus of Ti–Nb–Ta–Zr alloys caused by softening in shear moduli c′ and c44 near lower limit of body-centered cubic phase stability
journal, December 2010

Effect of Low Temperature Aging on Superelastic Behavior in Biocompatible β TiNbSn Alloy
journal, January 2007