Tunable Chemical Disorder in Concentrated Alloys: Defect Physics and Radiation Performance.

The development of advanced structural alloys with performance meeting the requirements of extreme environments in nuclear reactors has been long pursued. In the long history of alloy development, the search for metallic alloys with improved radiation tolerance or increased structural strength has relied on either incorporating alloying elements at low concentrations to synthesize so-called dilute alloys or incorporating nanoscale features to mitigate defects. In contrast to traditional approaches, recent success in synthesizing multicomponent concentrated solid-solution alloys (CSAs), including medium-entropy and high-entropy alloys, has vastly expanded the compositional space for new alloy discovery.

Accelerated kinetic Monte Carlo: A case study; vacancy and dumbbell interstitial diffusion traps in concentrated solid solution alloys.

Vacancy and self-interstitial atomic diffusion coefficients in concentrated solid solution alloys can have a non-monotonic concentration dependence. Here, the kinetics of monovacancies and ⟨100⟩ dumbbell interstitials in Ni-Fe alloys are assessed using lattice kinetic Monte Carlo (kMC). The non-monotonicity is associated with superbasins, which impels using accelerated kMC methods.

Onset mechanism of strain-rate-induced flow stress upturn.

The strain-rate response of flow stress in a plastically deforming crystal is formulated through a stress-sensitive dislocation mobility model that can be evaluated by atomistic simulation. For the flow stress of a model crystal of bcc Fe containing a 1/2[111] screw dislocation, this approach describes naturally a non-Arrhenius upturn at high strain rate, an experimentally established transitional behavior for which the underlying mechanism has not been clarified. Implications of our findings regarding the previous explanations of strain-rate effects on flow stress are discussed.

Self-evolving atomistic kinetic Monte Carlo: fundamentals and applications.

The fundamentals of the framework and the details of each component of the self-evolving atomistic kinetic Monte Carlo (SEAKMC) are presented. The strength of this new technique is the ability to simulate dynamic processes with atomistic fidelity that is comparable to molecular dynamics (MD) but on a much longer time scale. The observation that the dimer method preferentially finds the saddle point (SP) with the lowest energy is investigated and found to be true only for defects with high symmetry.