Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs)
and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The …

Random solid solution alloys are a broad class of materials that are used across the entire
spectrum of engineering metals, whether as stand-alone materials (eg Al-5xxx alloys) or as …

Abstract High Entropy Alloys (HEAs) are a new class of random alloys having impressive
strength and toughness. Here, a mechanistic, parameter-free, and predictive theory for the …

The parameters of many-body potentials for fcc and hcp transition metals, based on the
second-moment approximation of a tight-binding Hamiltonian, have been systematically …

This review summarizes recent first-principles investigations of the electronic structure and
magnetism of dilute magnetic semiconductors (DMSs), which are interesting for applications …

Although the formalism that allows the calculation of alloy thermodynamic properties from
first-principles has been known for decades, its practical implementation has so far …

A study of the average voltage to intercalate lithium in various metal oxides is presented. By
combining the ab initio pseudopotential method with basic thermodynamics the average …

A number of new functionalities have been added to the Alloy Theoretic Automated Toolkit
(ATAT) since it was last reviewed in this journal in 2002. ATAT can now handle …

Devising a computational tool that assesses the thermodynamic stability of materials is
among the most important steps required to build a “virtual laboratory,” where materials …

The literature on vibrational thermodynamics of materials is reviewed. The emphasis is on
metals and alloys, especially on the progress over the last decade in understanding …