Trade-Off Analysis in High-Throughput Materials Exploration.

This Research Article presents a strategy to identify the optimum compositions in metal alloys with certain desired properties in a high-throughput screening environment, using a multiobjective optimization approach. In addition to the identification of the optimum compositions in a primary screening, the strategy also allows pointing to regions in the compositional space where further exploration in a secondary screening could be carried out. The strategy for the primary screening is a combination of two multiobjective optimization approaches namely Pareto optimality and desirability functions. The experimental data used in the present study have been collected from over 200 different compositions belonging to four different alloy systems. The metal alloys (comprising Fe, Ti, Al, Nb, Hf, Zr) are synthesized and screened using high-throughput technologies. The advantages of such a kind of approach compared to the limitations of the traditional and comparatively simpler approaches like ranking and calculating figures of merit are discussed.

Correction: High throughput first-principles calculations of bixbyite oxides for TCO applications.

Correction for 'High throughput first-principles calculations of bixbyite oxides for TCO applications' by Nasrin Sarmadian et al., Phys. Chem. Chem. Phys., 2014, 16, 17724-17733.

High throughput first-principles calculations of bixbyite oxides for TCO applications.

We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds.