AUTHOR=Shuluo Hou , Jiuxiao Li , Yixue Wang , Dongye Yang , Zhaomei Wan 

TITLE=Study on Stability and Elastic Properties of β-TiX (X=Nb, Ta) Alloys From First-Principles Calculations

JOURNAL=Frontiers in Materials

VOLUME=9

YEAR=2022

URL=https://www.frontiersin.org/journals/materials/articles/10.3389/fmats.2022.932007

DOI=10.3389/fmats.2022.932007

ISSN=2296-8016

ABSTRACT=<p>In this article, the phase stability, elastic properties, and electronic structure of the <italic>β</italic>-Ti<italic>X</italic> (<italic>X</italic> = Nb, Ta) alloy body-centered cubic (bcc) structure were systematically studied with the aid of first-principles calculations. The results show that the phase stability and elastic properties of the <italic>β</italic>-Ti<italic>X</italic> alloys are closely related to the contents of alloying element <italic>X</italic>. For <italic>β</italic>-Ti<italic>X</italic> alloys, the contents of Nb and Ta that satisfy their mechanical stability are 10% and 13%, respectively; at room temperature, both <italic>β</italic>-TiNb and <italic>β</italic>-TiTa alloys can reach a thermodynamically stable state when the content of Nb or Ta is 25%. In terms of elastic properties, the content of alloying element <italic>X</italic> is positively correlated with the elastic constant, Young’s modulus, and shear modulus of the <italic>β</italic>-Ti<italic>X</italic> alloys. The elastic modulus reaches its minimum when the <italic>X</italic> content is 25%, and the smallest direction of Young’s modulus appears in the &lt;111&gt; direction. The calculation results of the electronic structure show that the bonding strength between the Ti atom and <italic>X</italic> atom increases with the content of alloying element <italic>X</italic>, which leads to improvement of phase stability and elastic modulus.</p>