Nonuniversal structure of point defects in face-centered cubic metals

Quantum de-trapping and transport of heavy defects in tungsten

(2020) Kazuto Arakawa et al.   NATURE MATERIALS

Microscopic structure of a heavily irradiated material

(2020) P. M. Derlet et al.   Physical Review Materials

Dynamic model for an ensemble of interacting irradiation-induced defects in a macroscopic sample

(2020) Federico Baraglia et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Observation of Transient and Asymptotic Driven Structural States of Tungsten Exposed to Radiation

(2020) Daniel R. Mason et al.   PHYSICAL REVIEW LETTERS

Universality of point defect structure in body-centered cubic metals

(2019) Pui-Wai Ma et al.   PHYSICAL REVIEW MATERIALS

Collision cascades overlapping with self-interstitial defect clusters in Fe and W

(2019) Jesper Byggmästar et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

European materials development: Results and perspective

(2019) Gerald Pintsuk et al.   FUSION ENGINEERING AND DESIGN

Historical Perspective on Diffraction Line-Profile Analyses for Crystals Containing Defect Clusters

(2019) Bennett C. Larson   Crystals

Symmetry-broken self-interstitial defects in chromium, molybdenum, and tungsten

(2019) Pui-Wai Ma et al.   PHYSICAL REVIEW MATERIALS

Effect of stress on vacancy formation and migration in body-centered-cubic metals

(2019) Pui-Wai Ma et al.   Physical Review Materials

Parametrization of LSDA+U for noncollinear magnetic configurations: Multipolar magnetism in UO2

(2019) S. L. Dudarev et al.   Physical Review Materials

Rearrangement of interstitial defects in alpha-Fe under extreme condition

(2019) A. Chartier et al.   ACTA MATERIALIA

CALANIE: Anisotropic elastic correction to the total energy, to mitigate the effect of periodic boundary conditions

(2019) Pui-Wai Ma et al.   COMPUTER PHYSICS COMMUNICATIONS

Elastic fields, dipole tensors, and interaction between self-interstitial atom defects in bcc transition metals

(2018) S. L. Dudarev et al.   PHYSICAL REVIEW MATERIALS

A multi-scale model for stresses, strains and swelling of reactor components under irradiation

(2018) Sergei L. Dudarev et al.   NUCLEAR FUSION

On the onset of void swelling in pure tungsten under neutron irradiation: An object kinetic Monte Carlo approach

(2017) N. Castin et al.   JOURNAL OF NUCLEAR MATERIALS

Low temperature diffusivity of self-interstitial defects in tungsten

(2017) Thomas D Swinburne et al.   NEW JOURNAL OF PHYSICS

Energetics of intrinsic point defects in aluminium via orbital-free density functional theory

(2017) Ruizhi Qiu et al.   PHILOSOPHICAL MAGAZINE

Cascade fragmentation: deviation from power law in primary radiation damage

(2017) A. E. Sand et al.   Materials Research Letters

A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

(2016) Shun-Li Shang et al.   ACTA MATERIALIA

Surface effects and statistical laws of defects in primary radiation damage: Tungsten vs. iron

(2016) A. E. Sand et al.   EPL

A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide

(2016) Ashley E. Shields et al.   JOURNAL OF NUCLEAR MATERIALS

Non-random walk diffusion enhances the sink strength of semicoherent interfaces

(2016) A. Vattré et al.   Nature Communications

First-principles nickel database: Energetics of impurities and defects

(2015) Damien Connétable et al.   COMPUTATIONAL MATERIALS SCIENCE

Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals

(2015) Bharat Medasani et al.   COMPUTATIONAL MATERIALS SCIENCE

Direct observation of size scaling and elastic interaction between nano-scale defects in collision cascades

(2015) X. Yi et al.   EPL

A first-principles study of self-diffusion coefficients of fcc Ni

(2014) Chelsey Z. Hargather et al.   COMPUTATIONAL MATERIALS SCIENCE

Contribution of the entropy on the thermodynamic equilibrium of vacancies in nickel

(2014) Arnaud Metsue et al.   JOURNAL OF CHEMICAL PHYSICS

Radiation damage production in massive cascades initiated by fusion neutrons in tungsten

(2014) A.E. Sand et al.   JOURNAL OF NUCLEAR MATERIALS

Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures

(2014) Thomas Angsten et al.   NEW JOURNAL OF PHYSICS

Energetics and nucleation of point defects in aluminum under extreme tensile hydrostatic stresses

(2014) Mrinal Iyer et al.   PHYSICAL REVIEW B

Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed byAb initioThermodynamics

(2014) A. Glensk et al.   Physical Review X

Density Functional Theory Models for Radiation Damage

(2013) S.L. Dudarev   Annual Review of Materials Research

MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion

(2013) Ignacio Martin-Bragado et al.   COMPUTER PHYSICS COMMUNICATIONS

High-energy collision cascades in tungsten: Dislocation loops structure and clustering scaling laws

(2013) A. E. Sand et al.   EPL

Point defect modeling in materials: Couplingab initioand elasticity approaches

(2013) Céline Varvenne et al.   PHYSICAL REVIEW B

Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes

(2012) R. Nazarov et al.   PHYSICAL REVIEW B

Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum

(2012) Randolph Q. Hood et al.   PHYSICAL REVIEW B

Band structure of gold from many-body perturbation theory

(2012) T. Rangel et al.   PHYSICAL REVIEW B

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

(2011) Jianwei Sun et al.   PHYSICAL REVIEW B

Assessing common density functional approximations for theab initiodescription of monovacancies in metals

(2009) L. Delczeg et al.   PHYSICAL REVIEW B

First-principles study of vacancy-hydrogen interaction in Pd

(2009) O. Yu. Vekilova et al.   PHYSICAL REVIEW B

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)]

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory

(2008) Emmanuel Clouet et al.   ACTA MATERIALIA

The EU programme for modelling radiation effects in fusion reactor materials: An overview of recent advances and future goals

(2008) S.L. Dudarev et al.   JOURNAL OF NUCLEAR MATERIALS

Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems

(2008) M. Ropo et al.   PHYSICAL REVIEW B

First-Principles Calculation of Self-Diffusion Coefficients

(2008) M. Mantina et al.   PHYSICAL REVIEW LETTERS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS