113 citations · 114 across the 6 of their papers we have counts for
11 papers · 1 filter
Cracking the case: fluctuations enhance ductility in refractory alloys
Manura Liyanage, Julia Chmielewska, Tijmen Vermeij +4
Refractory body-centered cubic (BCC) alloys are attractive candidates for structural applications at extreme temperatures, yet combining room-temperature ductility with high-temper…
pyeCE: A Python Implementation of the Embedded Cluster Expansion
Yann L. Müller, Claire A. Paetsch, Anirudh Raju Natarajan
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…
Synthesizability, hardness, and stacking order in multicomponent transition metal carbides from machine-learned potentials
Xin Liu, Anirudh Raju Natarajan
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging.…
Diffusion coefficients of multi-principal element alloys from first principles
Damien K. J. Lee, Anirudh Raju Natarajan
Vacancy-mediated diffusion in multi-principal element alloys (MPEAs) remains poorly understood. Existing computational methods face challenges in connecting electronic structure to…
Machine learning interatomic potentials for solid-state precipitation
Lorenzo Piersante, Anirudh Raju Natarajan
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformat…
Thermodynamic and electronic properties of rutile SnGeO alloys from first principles
Yann L. Müller, Alp Umut Kurbay, Xiao Zhang +2
Rutile SnGeO alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principl…