113 citations · 175 across the 12 of their papers we have counts for
9 papers · 1 filter
Benchmarking average atom potentials derived from atomic cluster expansions
Deepak Somani, Lorenzo Piersante, Anirudh Raju Natarajan
Average atom (A-atom) potentials provide a mean-field description of a chemically disordered alloy and are used to predict the properties of solid solutions without short-range ord…
Chemical site bases and average-atom potentials for the atomic cluster expansion
Lorenzo Piersante, Anirudh Raju Natarajan
Interatomic potentials are central tools in the atomistic modeling of materials. The atomic cluster expansion (ACE) parameterizes such potentials from ab initio data, conventionall…
First-principles calculations of the thermodynamic factor of multicomponent alloys
Damien K. J. Lee, Shashank Saxena, Anton Van der Ven +1
Computing non-dilute diffusion coefficients from Onsager transport coefficients of a multicomponent alloy requires the thermodynamic factor, which measures the curvature of the fre…
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…