Alloying has long been used to confer desirable properties to materials. Typically, it involves the addition of relatively small amounts of secondary elements to a primary element. For the past decade ...

CHEAT is a set of Python modules for regression of adsorption energies and modeling catalysis on high-entropy alloys. This modeling procedure is described in detail here: "Ab Initio to activity: ...

“The higher the entropy, the more information is needed to describe the system, meaning there is more uncertainty in the system. This provides a dynamic picture of a complex proton structure at high ...

Ab initio Gibbs free energy calculations indicated that pressure acts as the driving force to overcome the energy barrier for the fcc to hcp phase transformation in NiCoCrFe solid solution alloy.