Since its development in the 1970s, the rechargeable alkali-ion battery has proven to be a
truly transformative technology, providing portable energy storage for devices ranging from …

Thermodynamics is a science concerning the state of a system, whether it is stable,
metastable or unstable, when interacting with the surroundings. In this overview …

Cross phenomena, representing responses of a system to external stimuli, are ubiquitous
from quantum to macro scales. The Onsager theorem is often used to describe them, stating …

We present comparisons of kinetic Monte Carlo (kMC) simulations of isothermal short-range
ordering (SRO) and clustering (SRC) kinetics in binary FCC alloys with a mean-field …

CASM is a software package that enables first-principles based studies of crystalline
materials. It has been designed to treat coupled chemical, mechanical, vibrational, and …

We report on a systematic study of guest cation (ie, Li, Na, or Mg) diffusion within spinel
intercalation compounds, a promising class of materials for Li-, Na-, and Mg-ion batteries …

Lithium alloying reactions are beneficial in promoting uniform plating and stripping of lithium
metal in all-solid-state batteries. First-principles calculations are performed to predict …

Molecular dynamics (MD) simulations have long been unable to provide significant insights
into large-scale processes involving diffusion. Here, we implement a kinetic Monte Carlo …

Refractory metals such as titanium can dissolve significant quantities of interstitial oxygen.
The interactions between dissolved interstitial species and substitutional alloying elements …

The free energy plays a fundamental role in theories of phase transformations and
microstructure evolution. It encodes the thermodynamic coupling between different fields …