Improved computational method to generate properly equilibrated atomistic microstructures.

Atomistic simulations play an important role in unravelling the fundamental behavior of nanocrystalline (NC) metals/alloys. To ensure the validity of the simulated results, the initial NC structures must be representative of a real material to the extent possible. Using proper equilibration techniques, it must also be ensured that these NC structures reach a state of metastable equilibrium before probing their response.

Synthesis and Surface Chemistry of 2D TiVC Solid-Solution MXenes.

MXenes are emerging two-dimensional (2D) materials for energy-storage applications and supercapacitors. Their surface chemistry, which determines critical properties, varies due to different synthesis conditions. In this work, we synthesized TiVC solid-solution MXenes by two different synthesis methods and investigated their surface functional groups.

Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN :O.

The opportunity for enhanced functional properties in semiconductor solid solutions has attracted vast scientific interest for a variety of novel applications. However, the functional versatility originating from the additional degrees of freedom due to atomic composition and ordering comes along with new challenges in characterization and modeling. Developing predictive synthesis-structure-property relationships is prerequisite for effective materials design strategies.

Achieving Radiation Tolerance through Non-Equilibrium Grain Boundary Structures.

Many methods used to produce nanocrystalline (NC) materials leave behind non-equilibrium grain boundaries (GBs) containing excess free volume and higher energy than their equilibrium counterparts with identical 5 degrees of freedom. Since non-equilibrium GBs have increased amounts of both strain and free volume, these boundaries may act as more efficient sinks for the excess interstitials and vacancies produced in a material under irradiation as compared to equilibrium GBs. The relative sink strengths of equilibrium and non-equilibrium GBs were explored by comparing the behavior of annealed (equilibrium) and as-deposited (non-equilibrium) NC iron films on irradiation.

Evidence for Bulk Ripplocations in Layered Solids.

Plastically anisotropic/layered solids are ubiquitous in nature and understanding how they deform is crucial in geology, nuclear engineering, microelectronics, among other fields. Recently, a new defect termed a ripplocation-best described as an atomic scale ripple-was proposed to explain deformation in two-dimensional solids. Herein, we leverage atomistic simulations of graphite to extend the ripplocation idea to bulk layered solids, and confirm that it is essentially a buckling phenomenon.