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 …

Dislocation cores, the regions in the immediate vicinity of dislocation lines, control a number
of properties such as dislocation mobility, cross-slip and short-range interactions with other …

In this Article, I review the development of computer simulation techniques for studying
radiation effects in materials from 1946 until 2018. These developments were often closely …

High-entropy alloys (HEAs) are an exciting new class of multi-component alloys some of
which have unusual and remarkable properties. As of yet, little is understood about …

Solid-solution strengthening results from solutes impeding the glide of dislocations. Existing
theories of strength rely on solute/dislocation interactions, but do not consider dislocation …

Despite significant advances in computational materials science, a quantitative, parameter-
free prediction of the mechanical properties of alloys has been difficult to achieve from first …

In the past twenty years, new experimental approaches, improved models and progress in
simulation techniques have brought new insights into longstanding issues concerning …

Abstract We present DFT-FE 1.0, building on DFT-FE 0.6 Motamarri et al.(2020)[28], to
conduct fast and accurate large-scale density functional theory (DFT) calculations …

Alloys containing substitutional solutes exhibit strengthening due to favorable solute
fluctuations within the alloy that hinder dislocation motion. Here, a quantitative, parameter …

Emphasising essential methods and universal principles, this textbook provides everything
students need to understand the basics of simulating materials behaviour. All the key topics …