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Updated: May 8, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Ranking the stars: a refined Pareto approach to computational materials design
Kurt Lejaeghere1, Stefaan Cottenier, Veronique Van Speybroeck
1Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium.
Abstract:
We propose a procedure to rank the most interesting solutions from high-throughput materials design studies. Such a tool is becoming indispensable due to the growing size of computational screening studies and the large number of criteria involved in realistic materials design. As a proof of principle, the binary tungsten alloys are screened for both large-weight and high-impact materials, as well as for fusion reactor applications. Moreover, the concept is generally applicable to any design problem where multiple competing criteria have to be optimized.
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