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 …

Little more than 10years ago the first paper on molecular dynamics (MD) simulation of
displacement cascades in α-Fe using a many-body potential was published by Calder and …

Atomic investigation of point defects is the basis for exploring the mechanisms underlying
the macro performance of materials under irradiation. Owing to the complex local disordered …

We show that the Gaussian Approximation Potential (GAP) machine-learning framework can
describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a …

A set of modified embedded-atom method (MEAM) potentials for the interactions between Al,
Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in …

Abstract Changes in microstructure and mechanical properties of nuclear materials are
governed by the kinetics of defects produced by irradiation. The population of vacancies …

We investigate the structure and mobility of single self-interstitial atom and vacancy defects
in body-centered-cubic transition metals forming groups 5B (vanadium, niobium, and …

It has been shown that concentrated solid solution alloys possess unusual electronic,
magnetic, transport, mechanical and radiation-resistant properties that are directly related to …

We reveal the microscopic vacancy trapping mechanism for H bubble formation in W based
on first-principles calculations of the energetics of H-vacancy interaction and the kinetics of …

Density functional theory calculations have been performed to study the dissolution and
migration of helium in α-iron, and the stability of small helium-vacancy clusters He n V m (n …