Author

Yann L. Müller

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Preprint Oct 2026

Beyond special quasirandom structures: free energies from energy cumulants

Predicting the finite-temperature stability of a disordered phase requires its free energy. It is traditionally approximated by combining the energy of a special quasirandom structure (a small cell mimicking a random alloy) with the ideal configurational entropy. This approximation neglects the short-range order that d...

Yann L. Müller, 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 · 1 citation

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