TY - JOUR
T1 - Effects of alloying elements on the elastic properties of bcc Ti-X alloys from first-principles calculations
AU - Marker, Cassie
AU - Shang, Shun Li
AU - Zhao, Ji Cheng
AU - Liu, Zi Kui
N1 - Funding Information:
This work was financially supported by National Science Foundation (NSF) with grant CMMI-1333999 and National Research Trainee Fellowship under grant DGE-1449785 . First-principles calculations were carried out partially on the LION clusters at the Pennsylvania State University, partially on the resources of NERSC supported by the Office of Science of the U.S. Department of Energy under contract No. DE-AC02-05CH11231, and partially on the resources of XSEDE supported by NSF with Grant No. ACI-1053575.
Publisher Copyright:
© 2017 Elsevier B.V.
PY - 2018/2/1
Y1 - 2018/2/1
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=85031768065&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85031768065&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2017.10.016
DO - 10.1016/j.commatsci.2017.10.016
M3 - Article
AN - SCOPUS:85031768065
SN - 0927-0256
VL - 142
SP - 215
EP - 226
JO - Computational Materials Science
JF - Computational Materials Science
ER -