Ab initio-based fracture toughness estimates and transgranular traction-separation modelling of zirconium hydrides

作者：Olsson P A T^*; Kese K; Kroon M; Holston A M Alvarez

来源：Modelling and Simulation in Materials Science and Engineering, 2015, 23(4): 045015.

DOI：10.1088/0965-0393/23/4/045015

• transgranular fracture
• zirconium hydrides
• density functional theory

In this work we report the results of an ab initio study of the transgranular fracture toughness and cleavage of brittle zirconium hydrides. We use the Griffith-Irwin relation to assess the fracture toughness using calculated surface energy and estimated isotropic Voigt-Reuss-Hill averages of the elastic constants. The calculated fracture toughness values are found to concur well with experimental data, which implies that fracture is dominated by cleavage failure. To investigate the cleavage energetics, we model the decohesion process. To describe the interplanar interaction we adopt Rose's universal binding energy relation, which is found to reproduce the behaviour accurately. The modelling shows that the work of fracture and ductility decreases with increasing hydrogen content.

• 出版日期2015-6