Dislocation-pairing transitions in hot grain boundaries

We report the finding of a novel grain-boundary structural phase transition in both molecular-dynamics and phase-field-crystal simulations of classical models of bcc Fe. This transition is characterized by pairing of individual dislocations with mixed screw and edge components. We demonstrate that this type of transition is driven by a combination of factors including elastic softening, core interaction, and core disordering. At high homologous temperatures the occurrence of this transition is shown to prevent premelting at misorientation angles where it would otherwise be expected.     

Atomistic underpinnings for orientation selection in alloy dendritic growth

In dendritic solidification, growth morphologies often display a pronounced sensitivity to small changes in composition. To gain insight into the origins of this phenomenon, we undertake an atomistic calculation of the magnitude and anisotropy of the crystal-melt interfacial free energy in a model alloy system featuring no atomic size mismatch and relatively ideal solution thermodynamics. By comparing the results of these calculations with predictions from recent phase-field calculations, we demonstrate that alloying gives rise to changes in free-energy anisotropies that are substantial on the scale required to induce changes in growth orientations.     

Equilibrium adsorption at crystal-melt interfaces in Lennard-Jones alloys

Although the properties of crystal-melt interfaces have been extensively studied in pure materials, effects of alloying on the interfacial free energy remain relatively poorly understood. In this work we make use of Monte Carlo computer simulations for model binary Lennard-Jones alloys to explore the effects which variations in atomic-size mismatch and the chemical contributions to mixing energies have upon density and composition profiles, as well as the resulting magnitudes of equilibrium adsorption coefficients in concentrated alloys. We study four different model systems covering a range of chemical and size mismatch, finding relatively small adsorption values which are nevertheless statistically different from zero.     

Electron energy loss for two transition metal-transition metal glasses

Electron energy loss data are reported for metallic glasses Fe_0.92Zr_0.08 and Ni_0.5Zr_0.5. These data document the sensitivity of the spectra to sample thickness and suggest studies of metallic glasses require samples that are nearly $\text{1}\text{2}$ an order of magnitude “thinner” than crystalline alloys. Each electron energy loss spectrum has a dominant loss near 23–25 eV which is similar to the loss function of the pure 3-d metal. This lack of a shift in the location of the dominant loss challenges any simple model of plasmon behavior. The M₂₃ core losses are visible in the “thinner” samples and, in agreement with earlier studies on metal-metalloid glasses, no measureable chemical shift is observed.     

Copper Segregation to the Σ5 (310)/[001] Symmetric Tilt Grain Boundary in Aluminum

New insight into the atomic segregation of copper to an aluminum grain boundary has been obtained using multiple, complementary atomic resolution electron microscopy techniques coupled with ab-initio electronic structure calculations. The copper segregation is site specific and changes the structure of the boundary by occupying interstitial sites. Minor elemental constituents in materials can have profound effects on their engineering performance. This change in structure can be associated with these strong effects. The observed structural change will alter the mass transport behavior of the boundary and has implications for the understanding of electromigration mechanisms.