Alloying effect on the elastic properties of refractory high-entropy alloys

• Published in: Materials & design Vol. 114; pp. 243 - 252
• Main Authors: Tian, Li-Yun, Wang, Guisheng, Harris, Joshua S., Irving, Douglas L., Zhao, Jijun, Vitos, Levente
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 2017
• Subjects: Alloying additive; Alloying effect; Alloying effects; Alloying elements; Distortion; Elastic constant; Elastic constants; High-entropy alloys; Lattice parameter; Local lattice distortion; Mathematical analysis; Orbitals; Trends; Elastic constant; High-entropy alloys; Alloying effect; Lattice parameter; Local lattice distortion
• DOI: 10.1016/j.matdes.2016.11.079
• ISSN: 0264-1275; 1873-4197

Ab initio total energy calculations are used to determine the elastic properties of TiZrVNb, TiZrNbMo and TiZrVNbMo high-entropy alloys in the body centered cubic (bcc) crystallographic phase. Calculations are performed using the Vienna Ab initio Simulation Package and the Exact Muffin-Tin Orbitals methods, and the compositional disorder is treated within the frameworks of the special quasi-random structures technique and the coherent potential approximation, respectively. Special emphasis is given to the effect of local lattice distortion and trends against composition. Significant distortion can be observed in the relaxed cells, which result in an overlap of the first and second nearest neighbor (NN) shells represented in the histograms. When going from the four-component alloys TiZrVNb and TiZrNbMo to the five-component TiZrVNbMo, the changes in the elastic parameters follow the expected trends, except that of C44 which decreases upon adding equiatomic Mo to TiZrVNb despite of the large shear elastic constant of elemental Mo. Although the rule of mixtures turns out to be a useful tool to estimate the elastic properties of the present HEAs, to capture the more delicate alloying effects one needs to resort to ab initio results. [Display omitted] •The influence of local lattice distortion is significant on the mixing energy and negligible on the elastic properties of HEAs.•Local lattice distortion may lead to overlap of the first and second nearest neighbor shell in bcc HEAs.•Alloying shows unexpected trends highlighting the importance of complex chemical interactions between constituents.•The rule of mixtures can estimate first-levelly the values of the lattice parameters and elastic constants of HEAs.