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

Journal Article · Thu Feb 01 00:00:00 EST 2018 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2017.10.016· OSTI ID:1462703

Marker, Cassie ^[1]; Shang, Shun-Li ^[1]; Zhao, Ji-Cheng ^[2]; Liu, Zi-Kui ^[1]

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1. The Pennsylvania State University, University Park, PA (United States). Department of Materials Science and Engineering
2. The Ohio State University, Columbus, OH (United States). Department of Materials Science and Engineering

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. The presentwork predicts the single crystal elastic stiffness coefficients (cij’s) for five binary systems with the bodycentered cubic lattice of Ti-X (X = Mo, Nb, Ta, Zr, Sn) using first-principles calculations based onDensity Functional Theory. In addition, the polycrystalline aggregate properties of bulk modulus, shearmodulus, Young’s modulus, and Poisson ratio are calculated. It is shown that the lower Young’s modulusof these Ti-alloys stems from the unstable bcc Ti with a negative value of (c11–c12). The data gatheredfrom these efforts are compared with available experimental and other first-principles results in the lit-erature, which set a foundation to design biocompatible Ti alloys for desired elastic properties.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1462703
• Journal Information: Computational Materials Science, Vol. 142, Issue C; ISSN 0927-0256
• Publisher: Elsevier
• Country of Publication: United States
• Language: English