During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …

The move to implement metal oxide based gate dielectrics in a metal-oxide-semiconductor
field effect transistor is considered one of the most dramatic advances in materials science …

Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …

Modern methods of quantum mechanics have proved to be effective tools to understand and
even predict materials properties. An essential element of the materials design process …

The development of modern materials science has led to a growing need to understand the
phenomena determining the properties of materials and processes on an atomistic level …

Al–Mg–Si–(Cu) alloys form the basis of a wide variety of commercial precipitation-hardened
alloys, and the observed precipitation sequence in these alloys is complex and involves a …

The total energies and equilibrium cohesive properties of 69 intermetallics in the Al–TM
(TM= Ti, Zr and Hf) systems are calculated from first-principles employing electronic density …

Self-and impurity diffusivities in body-centered-cubic (bcc) iron have been calculated within
the formalisms of harmonic transition-state theory and the Le Claire nine-frequency model …

Three different special quasirandom structures (SQS's) of the substitutional hcp A 1− x B x
binary random solutions (x= 0.25, 0.5, and 0.75) are presented. These structures are able to …

Significant research effort has focused on improving the specific energy of lithium-ion
batteries for emerging applications, such as electric vehicles. Recently, a rock salt–type …