First-principles study of intergranular embrittlement induced by Te in the Ni Σ 5 grain boundary

• Published in: Computational materials science 2014-06, Vol.88, p.22-27
• Main Authors: Liu, Wenguan, Han, Han, Ren, Cuilan, He, Xiujie, Jia, Yanyan, Wang, Song, Zhang, Wei, Li, Zhijun, Zhou, Xingtai, Zou, Yang, Huai, Ping, Xu, Hongjie
• Format: Article
• Language: English
• Subjects: Applied sciences; Exact sciences and technology; First-principles calculations; Fractures; Grain boundary; Hastelloy N alloy; Mechanical properties and methods of testing. Rheology. Fracture mechanics. Tribology; Metals. Metallurgy; Stress corrosion cracking; Tellurium
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2014.02.038

•Hastelloy N, a Ni-based alloy, is subjected to Te-induced stress corrosion cracking.•Sigma 5(012) Ni grain boundary (GB) is used to research this GB embrittlement.•Te forms strong and covalent-like bonds with neighboring Ni atoms.•Te induces the GB expansion and thus weakens the interfacial Ni–Ni bonds.•The effect of the Te concentration in GB is studied and compared with that of S. Tellurium (Te) can lead to stress corrosion cracking in Ni-based Hastelloy N alloy. A first-principles investigation is presented to clarify this mechanism by simulating a Σ 5(012) symmetrical tilt grain boundary (GB) with the existence of Te. In accordance with previous studies, we confirm preferential substitutional occupation of Te in the GB region. Te tends to form strong bonds with the neighboring Ni atoms. However, Te induces the GB expansion due to the mismatch in atom size, and thus weakens the interfacial Ni–Ni bonds which are essential to the GB cohesion. The effect of the Te concentration in GB is also investigated.