Abstract A model system consisting of Ni[001](100)/Ni3Al[001](100) multi-layers are studied using the density functional theory in order to explore the elastic properties of single crystal Ni-based superalloys. Simulation results are consistent with the experimental observation that rafted Ni-base superalloys virtually possess a cubic symmetry. The convergence of the elastic properties with respect to the thickness of the multilayers are tested by a series of multilayers from 2$\gamma'$+2$\gamma$ to 10$\gamma'$+10$\gamma$ atomic layers. The elastic properties are found to vary little with the increase of the multilayer's thickness. A Ni/Ni3Al multilayer with 10$\gamma'$+10$\gamma$ atomic layers (3.54 nm) can be used to simulate the mechanical properties of Ni-base model superalloys. Our calculated elastic constants, bulk modulus, orientation-dependent shear modulus and Young's modulus, as well as the Zener anisotropy factor are all compatible with the measured results of Ni-base model superalloys R1 and the advanced commercial superalloys TMS-26, CMSX-4 at a low temperature. The mechanical properties as a function of the $\gamma'$ phase volume fraction are calculated by varying the proportion of the $\gamma$ and $\gamma'$ phase in the multilayers. Besides, the mechanical properties of two-phase Ni/Ni3Al multilayer can be well predicted by the Voigt-Reuss-Hill rule of mixtures.
Received: 28 March 2009
Revised: 03 April 2009
Accepted manuscript online:
(Elasticity and anelasticity, stress-strain relations)
Fund: Project
supported by the State Key Development Program for Basic Research of
China (Grant No 2006CB605102).
Cite this article:
Wang Yun-Jiang(王云江) and Wang Chong-Yu(王崇愚) First-principles calculations for the elastic properties of Ni-base model superalloys: Ni/Ni3Al multilayers 2009 Chin. Phys. B 18 4339
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
