First principles based predictions of the toughness of a metal/oxide interface

We describe a first-principles-based strategy to predict the macroscopic toughness of a gamma-Ni(Al)/alpha-Al2O3 interface. Density functional theory calculations are used to ascertain energy changes upon displacing the two materials adjacent to the interface, with relaxation conducted over all atoms located within adjoining rows. Traction/displacernent curves are obtained from derivatives of the energy. Calculations are performed in mode I (opening), mode II (shear) and at a phase angle of 45 degrees. The shear calculations are conducted for displacements along < 110 > and < 112 > of the Ni lattice. A generalized interface potential function is used to characterize the results. Initial fitting to both the shear and normal stress results is required to calibrate the unknowns. Thereafter, consistency is established by using the potential to predict other traction quantities. The potential is incorporated as a traction/displacement function within a cohesive zone model and used to predict the steady-state toughness of the interface. For this purpose, the plasticity of the Ni alloy must be known, including the plasticity length scale. Measurements obtained for a gamma-Ni superalloy are used and the toughness predicted over the full range of mode mixity. Additional results for a range of alloys are used to demonstrate the influences of yield strength and length scale.

First principles based predictions of the toughness of a metal/oxide interface

We describe a first-principles-based strategy to predict the macroscopic toughness of a gamma-Ni(Al)/alpha-Al2O3 interface. Density functional theory calculations are used to ascertain energy changes upon displacing the two materials adjacent to the interface, with relaxation conducted over all atoms located within adjoining rows. Traction/displacernent curves are obtained from derivatives of the energy. Calculations are performed in mode I (opening), mode II (shear) and at a phase angle of 45 degrees. The shear calculations are conducted for displacements along < 110 > and < 112 > of the Ni lattice. A generalized interface potential function is used to characterize the results. Initial fitting to both the shear and normal stress results is required to calibrate the unknowns. Thereafter, consistency is established by using the potential to predict other traction quantities. The potential is incorporated as a traction/displacement function within a cohesive zone model and used to predict the steady-state toughness of the interface. For this purpose, the plasticity of the Ni alloy must be known, including the plasticity length scale. Measurements obtained for a gamma-Ni superalloy are used and the toughness predicted over the full range of mode mixity. Additional results for a range of alloys are used to demonstrate the influences of yield strength and length scale.

The influence of the microstructure evolution on the surface morphology in the annealing process of helium-implanted spinel

Single-crystalline spinel (MgAl2O4) specimens were implanted with helium ions of 100 keV at three successively increasing fluences of (0.5, 2.0 and 8.0) x 10(16) ions/cm(2) at room temperature. The specimens were subsequently annealed in vacuum at different temperatures ranging from 500 to 1100 degrees C. Different techniques, including Fourier transformed infrared spectroscopy (FTIR), thermal desorption spectrometry (TDS), atomic force microscopy (AFM) and scanning electron microscopy (SEM) were used to investigate the specimens, It was found that the absorbance peak in the FTIR due to the stretching vibration of the Al-O bond shifts to smaller wave numbers with increasing fluence, shifting back to larger wave numbers with an increase of annealing temperature. The absorbance peak shift has a linear relationship with the fluence increase in the as-implanted state, while it does not have a linear relationship with the fluence increase after the annealing process. Surface deformation occurred in the specimens implanted with fluences of 2.0 and 8.0 x 10(16) ions/cm(2) in the annealing process. The phenomena described above can be attributed to differences in defect formation in the specimens. (C) 2008 Elsevier B.V. All rights reserved.

A study of the suppression of the high-temperature helium embrittlement in an oxide-particle dispersion strengthened alloy

In this paper, an investigation on the micro-structure of an Fe-base oxide-dispersion-strengthened (ODS) alloy irradiated with high-energy Ne-20 ions to different doses at a temperature around 0.5T(m) (T-m is the melting point of the alloy) is presented. Investigation with the transmission electron microscopy found that the accelerated growth of voids at grain-boundaries, which is usually a concern in conventional Fe-base alloys under conditions of inert-gas implantation, was not observed in the ODS alloy irradiated even to the highest dose (12000 at.ppm Ne). The reason is ascribed to the enhanced recombination of point defects and strong trapping of Ne atoms at the interfaces of the nano-scale oxide particles in grains. The study showed that ODS alloys have good resistance to the high-temperature inter-granular embrittlement due to inert-gas accumulation, exhibiting prominence of application in harsh situations of considerable helium production at elevated temperatures like in a fusion reactor.