Effects of alloying elements on the elastic properties of bcc Ti-X alloys from first-principles calculations

Cassie Marker, Shunli Shang, Ji Cheng Zhao, Zi-kui Liu

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Titanium alloys are great implant materials due to their mechanical properties and biocompatibility. However, a large difference in Young's modulus between bone (∼10–40 GPa) and common implant materials (ie. Ti-6Al-4V alloy ∼110 GPa) leads to stress shielding and possible implant failure. The present work predicts the single crystal elastic stiffness coefficients (cij’s) for five binary systems with the body centered cubic lattice of Ti-X (X = Mo, Nb, Ta, Zr, Sn) using first-principles calculations based on Density Functional Theory. In addition, the polycrystalline aggregate properties of bulk modulus, shear modulus, Young's modulus, and Poisson ratio are calculated. It is shown that the lower Young's modulus of these Ti-alloys stems from the unstable bcc Ti with a negative value of (c11–c12). The data gathered from these efforts are compared with available experimental and other first-principles results in the literature, which set a foundation to design biocompatible Ti alloys for desired elastic properties.

Original languageEnglish (US)
Pages (from-to)215-226
Number of pages12
JournalComputational Materials Science
Volume142
DOIs
StatePublished - Feb 1 2018

Fingerprint

First-principles Calculation
Implant
Young's Modulus
Elastic Properties
Alloying elements
alloying
modulus of elasticity
elastic properties
Elastic moduli
body centered cubic lattices
Titanium Alloy
Bulk Modulus
Binary System
Poisson's Ratio
titanium alloys
Poisson ratio
biocompatibility
First-principles
Single Crystal
bulk modulus

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

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title = "Effects of alloying elements on the elastic properties of bcc Ti-X alloys from first-principles calculations",
abstract = "Titanium alloys are great implant materials due to their mechanical properties and biocompatibility. However, a large difference in Young's modulus between bone (∼10–40 GPa) and common implant materials (ie. Ti-6Al-4V alloy ∼110 GPa) leads to stress shielding and possible implant failure. The present work predicts the single crystal elastic stiffness coefficients (cij’s) for five binary systems with the body centered cubic lattice of Ti-X (X = Mo, Nb, Ta, Zr, Sn) using first-principles calculations based on Density Functional Theory. In addition, the polycrystalline aggregate properties of bulk modulus, shear modulus, Young's modulus, and Poisson ratio are calculated. It is shown that the lower Young's modulus of these Ti-alloys stems from the unstable bcc Ti with a negative value of (c11–c12). The data gathered from these efforts are compared with available experimental and other first-principles results in the literature, which set a foundation to design biocompatible Ti alloys for desired elastic properties.",
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Effects of alloying elements on the elastic properties of bcc Ti-X alloys from first-principles calculations. / Marker, Cassie; Shang, Shunli; Zhao, Ji Cheng; Liu, Zi-kui.

In: Computational Materials Science, Vol. 142, 01.02.2018, p. 215-226.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Marker, Cassie

AU - Shang, Shunli

AU - Zhao, Ji Cheng

AU - Liu, Zi-kui

PY - 2018/2/1

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AB - Titanium alloys are great implant materials due to their mechanical properties and biocompatibility. However, a large difference in Young's modulus between bone (∼10–40 GPa) and common implant materials (ie. Ti-6Al-4V alloy ∼110 GPa) leads to stress shielding and possible implant failure. The present work predicts the single crystal elastic stiffness coefficients (cij’s) for five binary systems with the body centered cubic lattice of Ti-X (X = Mo, Nb, Ta, Zr, Sn) using first-principles calculations based on Density Functional Theory. In addition, the polycrystalline aggregate properties of bulk modulus, shear modulus, Young's modulus, and Poisson ratio are calculated. It is shown that the lower Young's modulus of these Ti-alloys stems from the unstable bcc Ti with a negative value of (c11–c12). The data gathered from these efforts are compared with available experimental and other first-principles results in the literature, which set a foundation to design biocompatible Ti alloys for desired elastic properties.

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