Author

A. Natarajan

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Preprint Sep 2026

Chemical site bases and average-atom potentials for the atomic cluster expansion

Interatomic potentials are central tools in the atomistic modeling of materials. The atomic cluster expansion (ACE) parameterizes such potentials from ab initio data, conventionally encoding the chemical degrees of freedom with a one-hot representation that yields chemically stratified models. The alternative chemical...

Lorenzo Piersante, A. Natarajan · 0 citations

Preprint Sep 2026

pyeCE: A Python Implementation of the Embedded Cluster Expansion

The cluster expansion is a widely used approach for predicting the finite-temperature thermodynamics of alloys from zero-kelvin first-principles calculations, but its conventional formulation becomes intractable for materials with more than three or four chemical species. High-entropy alloys have therefore remained lar...

Yann L. Müller, Claire A. Paetsch, A. Natarajan · 0 citations

Open access Jul 2026

Thermodynamic and electronic properties of rutile <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi mathvariant="normal">Sn</mml:mi> <mml:mrow> <mml:mn>1</mm

Rutile Sn 1 − x Ge x O 2 alloys are promising materials for high-power electronic applications due to their dopability and tunable ultrawide band gaps. We use first-principles density functional theory and statistical mechanics to investigate the crystallographic, electronic, and ther...

Yann L. Müller, Alp Umut Kurbay, Xiao Zhang et al. · PHYSICAL REVIEW MATERIALS · 0 citations