3 papers
cond-mat.mtrl-sci2026
Instability-Avoiding Active Learning for Cluster Expansions in Complex Multielement Materials
Michael J. Waters, James M. Rondinelli
The high efficiency of cluster expansions make them appealing for studying chemical disorder in complex composition spaces such as in multi-principal element alloys (MPEAs). Severa…
cond-mat.mtrl-sci2025
Percolation Diagrams Derived from First-Principles Investigation of Chemical Short-Range Order in Binary Alloys
Abhinav Roy, Karl Sieradzki, Michael J. Waters +2
Recent developments in the percolation theory of passivation have shown that chemical short-range order (SRO) affects the aqueous passivation behavior of alloys. However, there has…
cond-mat.mtrl-sci2025
A Normalized Descriptor for Unbiased Screening of Second-Order Nonlinear Optical Materials
Aubrey G. J. Nyiri, Michael J. Waters, James M. Rondinelli
Second-order nonlinear optical materials enable frequency doubling of light (second-harmonic generation, SHG), which is essential for optoelectronic applications ranging from mater…