117 citations · 203 across the 6 of their papers we have counts for
6 papers
AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions
Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price +65
Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, p…
Microstructural and compositional design principles for Mo-V-Nb-Ti-Zr multi-principal element alloys: a high-throughput first-principles study
Zhidong Leong, Upadrasta Ramamurty, Teck Leong Tan
Due to the vast compositional space of multi-principal element alloys (MPEAs), the rational design of MPEAs for optimized microstructures is difficult. Therefore, a high-throughput…
Robust cluster expansion of multicomponent systems using structured sparsity
Zhidong Leong, Teck Leong Tan
Identifying a suitable set of descriptors for modeling physical systems often utilizes either deep physical insights or statistical methods such as compressed sensing. In statistic…
Magnetic and electrical anisotropy with correlation and orbital effects in dimerized honeycomb ruthenate LiRuO
Seokhwan Yun, Ki Hoon Lee, Se Young Park +6
Li2RuO3 undergoes a structural transition at a relatively high temperature of 550 K with a distinct dimerization of Ru-Ru bonds on the otherwise isotropic honeycomb lattice. It exh…
In search of high performance anode materials for Mg batteries: computational studies of Mg in Ge, Si, and Sn
Oleksandr I. Malyi, Teck L. Tan, Sergei Manzhos
We present ab initio studies of structures, energetics, and diffusion properties of Mg in Si, Ge, and Sn diamond structures to evaluate their potential as insertion type anode mate…
Unique Truncated Cluster Expansions for Materials Design via Subspace Projection and Fractional Factorial Design
Teck L. Tan, Duane D. Johnson
For alloy thermodynamics, we obtain unique, physical effective cluster interactions (ECI) from truncated cluster expansions (CE) via subspace-projection from a complete configurati…