Predicting Monolayer Oxide Stability over Low-Index Surfaces of TiO Polymorphs Using ab Initio Thermodynamics.

Monolayer metal oxide coatings on metal oxide supports have the possibility of tuning the surface chemical properties of the coated systems. However, the (meta)stability of these structures makes experimental discovery challenging. A computational approach can help to determine properties that make a coating/substrate system stable and evaluate the stability of a variety of combinations.

Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte LiAlTi(PO) (LATP).

We developed a ReaxFF reactive force field for NASICON-type Li1+xAlxTi2-x(PO4)3 (LATP) materials, which is a promising solid-electrolyte that may enable all-solid-state lithium-ion batteries. The force field parameters were optimized based on density functional theory (DFT) data, including equations of state and the heats of formation of ternary metal oxides and metal phosphate crystal phases (e.g.

A first-principles study of stability of surface confined mixed metal oxides with corundum structure (FeO, CrO, VO).

Surface-confined mixed metal oxides can have different chemical properties compared to their host metal oxide support. For this reason, mixed transition metal oxides can offer tunable redox properties. Herein, we use density functional theory to predict the stability of the (0001) surface termination for mixed metal oxides consisting of FeO, CrO and VO.

Graphics processing unit-based quantitative second-harmonic generation imaging.

We adapt a graphics processing unit (GPU) to dynamic quantitative second-harmonic generation imaging. We demonstrate the temporal advantage of the GPU-based approach by computing the number of frames analyzed per second from SHG image videos showing varying fiber orientations. In comparison to our previously reported CPU-based approach, our GPU-based image analysis results in ∼10× improvement in computational time.