DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Journal Article · · Computational Materials Science
 [1];  [1];  [2];  [1]
  1. Pennsylvania State Univ., University Park, PA (United States)
  2. The Ohio State Univ., Columbus, OH (United States)

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 mate-rials (ie. Ti-6Al-4V alloy ~ 110 GPa) leads to stress shielding and possible implant failure. Here, 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.

Research Organization:
Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); National Science Foundation (NSF); USDOE
Grant/Contract Number:
AC02-05CH11231; CMMI-1333999; DGE-1449785; ACI-1053575
OSTI ID:
1462703
Alternate ID(s):
OSTI ID: 1549455
Journal Information:
Computational Materials Science, Vol. 142, Issue C; ISSN 0927-0256
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 29 works
Citation information provided by
Web of Science

References (35)

Generalized Gradient Approximation Made Simple journal October 1996
Temperature Dependence of the Elastic Constants of Molybdenum journal February 1967
First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al journal February 2010
In vitro biocompatibility, mechanical properties, and corrosion resistance of TiZrNbTaPd and TiSnNbTaPd alloys journal July 1995
Projector augmented-wave method journal December 1994
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
First-principles calculations for development of low elastic modulus Ti alloys journal November 2004
Charting the complete elastic properties of inorganic crystalline compounds journal March 2015
Beta Ti Alloys with Low Young's Modulus journal January 2004
Titanium alloys in total joint replacement—a materials science perspective journal September 1998
Special points for Brillouin-zone integrations journal June 1976
Ti–25Ta alloy with the best mechanical compatibility in Ti–Ta alloys for biomedical applications journal April 2009
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
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
Comparison of Various Properties between Titanium-Tantalum Alloy and Pure Titanium for Biomedical Applications journal January 2007
Ti based biomaterials, the ultimate choice for orthopaedic implants – A review journal May 2009
Special quasirandom structures journal July 1990
Microstructures and Electrochemical Behavior of Ti-Mo Alloys for Biomaterials journal January 2015
First-principles calculations of pure elements: Equations of state and elastic stiffness constants journal June 2010
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
Elastic Constants of Single Crystals of the bcc Transition Elements V, Nb, and Ta journal January 1961
Low stiffness porous Ti structures for load-bearing implants journal November 2007
Development of new metallic alloys for biomedical applications journal November 2012
Elastic modulus of phases in Ti–Mo alloys journal August 2015
Effects of Ta content on Young’s modulus and tensile properties of binary Ti–Ta alloys for biomedical applications journal April 2004
Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties journal October 2012
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
Effects of Ta content on the phase stability and elastic properties of β Ti–Ta alloys from first-principles calculations journal December 2010