Refractory body-centered cubic (BCC) alloys are attractive candidates for structural applications at extreme temperatures, yet combining room-temperature ductility with high-temperature strength remains the unsolved challenge. Ductility in crystals requires that dislocations emit from a sharp crack tip before brittle c...
Manura Liyanage, Julia Chmielewska, T. Vermeij et al.· 1 citation
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...
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...
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
Rutile
Sn
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O
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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
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