The importance of configurational, vibrational, and electronic excitations in crystalline solids
of technological interest makes a rigorous treatment of thermal excitations an essential …

The cluster expansion (CE) method has seen continuous and increasing use in the study of
configuration-dependent properties of crystalline materials. The original development of the …

Understanding the phase stability of a chemical system constitutes the foundation of
materials science. Knowledge of the equilibrium state of a system under arbitrary …

High entropy alloys (HEAs) are promising next-generation materials due to their various
excellent properties. To understand these properties, it's necessary to characterize the …

Abstract Machine learning tools such as neural networks and Gaussian process regression
are increasingly being implemented in the development of atomistic potentials. Here, we …

We introduce ℓ 0 ℓ 2-norm regularization and hierarchy constraints into linear regression for
the construction of cluster expansions to describe configurational disorder in materials. The …

This work demonstrates how first-principles statistical mechanics approaches within a
Bayesian framework can quantify and propagate uncertainties to downstream …

Disordered rocksalt Li-excess (DRX) compounds are attractive new cathode materials for Li-
ion batteries as they contain resource-abundant metals and do not require the use of cobalt …

The Cluster expansion (CE) is a powerful method for representing the energetics of alloys
from a fit to first principles energies. However, many common fitting methods are …

First-principles approaches based on density functional theory (DFT) have played important
roles in the theoretical study of multicomponent alloyed materials. Considering the highly …