First-principles-aided design of a new Ni-base superalloy: Influence of transition metal alloying elements on grain boundary and bulk cohesion

A new approach to the design of Ni-base polycrystalline superalloys is proposed. In this approach, we assume that the creep rupture characteristics of a superalloy are mostly determined by the strength of interatomic bonding at grain boundaries (GBs) and in the bulk of gamma matrix. The ideal work of separation, W-sep, of a GB is used as a fundamental thermodynamic quantity that controls the mechanical strength of an interface, whereas the partial cohesive energy, chi, of an alloy component serves to characterize its contribution into the strength of the bulk. Using the Sigma 5 (2 1 0)[1 0] symmetric tilt GB as a representative high-angle GB in Ni, we calculate W-sep, chi, and GB segregation energies, E-seg for the complete set of 4d and 5d transition metal impurities, to which we add B (a typical microalloying addition), S and Bi (notoriously known as harmful impurities in Ni-base superalloys). The purpose of the analysis is to identify the elements that demonstrate a high tendency to segregate to GBs, have positive (preferably high) partial cohesive energies in the bulk, and have positive impact on W-sep of GBs. We refer to these elements as low-alloying additions. Our study reveals Zr, Hf, Nb, Ta and B as the most promising low-alloying additions. Our next step is to introduce the elements found in the first step into a new powder metallurgy (P/M) Ni-base superalloy. The results of the subsequent testing confirm that the newly created P/M superalloy indeed demonstrates superior mechanical properties at high temperatures compared to the existing Russian P/M alloy EP741NP. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.