Clint B. Geller

The Effect of Li, He and Ca on Grain Boundary Cohesive Strength in Ni

Boron is added to nickel-base superalloys such as Alloy X-750 in order to enhance high temperature strength and ductility so that the alloy may be more easily hot worked[1]. Boron additions also have been shown to ameliorate intergranular hydrogen embrittlement in nickel[2], and to improve the high temperature resistance of Alloy X-750 to aqueous stress corrosion cracking (SCC) in the absence of irradiation[3]. Recent quantum mechanical calculations demonstrate that boron strengthens grain boundaries in pure nickel[4], and may contribute to the observed benefits of boron on workability and fracture resistance of nickel alloys. Alloy X-750 exhibits greater susceptibility to intergranular stress corrosion cracking (IGSCC) when irradiated[5], and it has been proposed that the presence of grain boundary helium and/or lithium is responsible. Arguments have been advanced that helium embrittlement of the grain boundaries is primarily responsible for the greater observed susceptibility to IGSCC in irradiated X-750[1]. Alternatively, it has been proposed that lithium promotes IGSCC either by entering the water at the crack tip and lowering the local pH, or by inducing a restructuring of the grain boundary itself[1]. Direct embrittlement of grain boundaries by lithium also has been investigated by ion bombardment in Nimonic PE16, illustrating that under certain conditions lithium can produce degrees of embrittlement in nickel comparable to that produced by helium[6]. It is important to understand the relative roles of these species in grain boundary embrittlement in nickel alloys so that better predictive abilities and mitigation strategies can be developed. Toward that end, quantum mechanical calculations have been performed to investigate the influence of isolated lithium and helium atoms on the cohesive strength of an ideal grain boundary in pure nickel.

Impact ionization in GaAs: A screened exchange density-functional approach

Results are presented of a fully ab initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened-exchange formalism and the highly precise all-electron full-potential linearized augmented plane wave method. The calculated impact ionization rates show a marked orientation dependence in k space, indicating the strong restrictions imposed by the conservation of energy and momentum. This anisotropy diminishes as the impacting electron energy increases. A Keldysh type fit performed on the energy-dependent rate shows a rather soft edge and a threshold energy greater than the direct band gap. The consistency with available Monte Carlo and empirical pseudopotential calculations shows the reliability of our approach and paves the way to ab initio calculations of pair production rates in new and more complex materials.