Perspectives on multiscale modelling and experiments to accelerate materials development for fusion

Temperature-dependent cavity swelling in dual-ion irradiated Fe and Fe-Cr ferritic alloys

(2021) Yan-Ru Lin et al.   ACTA MATERIALIA

Nonuniversal structure of point defects in face-centered cubic metals

(2021) Pui-Wai Ma et al.   Physical Review Materials

Suppressing irradiation induced grain growth and defect accumulation in nanocrystalline tungsten through grain boundary doping

(2021) W. Streit Cunningham et al.   ACTA MATERIALIA

An ab-initio study of hydrogen trapping energetics at BCC tungsten metal-noble gas interfaces

(2021) Z.J. Bergstrom et al.   JOURNAL OF NUCLEAR MATERIALS

Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W

(2021) Alexandra M. Goryaeva et al.   Physical Review Materials

Investigating helium–deuterium synergies in plasma-exposed tungsten using laser ablation techniques

(2020) Guin Shaw et al.   PHYSICA SCRIPTA

Interpreting nanovoids in atom probe tomography data for accurate local compositional measurements

(2020) Xing Wang et al.   Nature Communications

Kinetic Model of Incipient Hydride Formation in Zr Clad under Dynamic Oxide Growth Conditions

(2020) Qianran Yu et al.   Materials

Simulation of Cu precipitation in Fe-Cu dilute alloys with cluster mobility

(2020) Senlin Cui et al.   MATERIALS & DESIGN

Microscopic structure of a heavily irradiated material

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

Nanoscale Lattice Strains in Self-ion-implanted Tungsten

(2020) N.W. Phillips et al.   ACTA MATERIALIA

The effect of rhenium on the diffusion of small interstitial clusters in tungsten

(2020) N. Castin et al.   COMPUTATIONAL MATERIALS SCIENCE

Non-contact, non-destructive mapping of thermal diffusivity and surface acoustic wave speed using transient grating spectroscopy

(2020) Abdallah Reza et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Temperature threshold for preferential bubble formation on grain boundaries in tungsten under in-situ helium irradiation

(2020) O. El-Atwani et al.   SCRIPTA MATERIALIA

From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates

(2020) Paul Hauseux et al.   Nature Communications

Solute diffusion by self-interstitial defects and radiation-induced segregation in ferritic Fe–X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys

(2020) Luca Messina et al.   ACTA MATERIALIA

Thermal diffusivity degradation and point defect density in self-ion implanted tungsten

(2020) Abdallah Reza et al.   ACTA MATERIALIA

On the role of integrated computer modelling in fusion technology

(2020) Sergey Smolentsev et al.   FUSION ENGINEERING AND DESIGN

Understanding hydrogen retention in damaged tungsten using experimentally-guided models of complex multispecies evolution

(2020) Qianran Yu et al.   NUCLEAR FUSION

Machine learning surrogate models for prediction of point defect vibrational entropy

(2020) Clovis Lapointe et al.   Physical Review Materials

Segregation of Ni at early stages of radiation damage in NiCoFeCr solid solution alloys

(2020) F. Tuomisto et al.   ACTA MATERIALIA

Irradiation‐Induced Extremes Create Hierarchical Face‐/Body‐Centered‐Cubic Phases in Nanostructured High Entropy Alloys

(2020) Li Jiang et al.   ADVANCED MATERIALS

An atom probe tomography and inventory calculation examination of second phase precipitates in neutron irradiated single crystal tungsten

(2020) Philip D. Edmondson et al.   NUCLEAR FUSION

Reinforcing materials modelling by encoding the structures of defects in crystalline solids into distortion scores

(2020) Alexandra M. Goryaeva et al.   Nature Communications

Multiscale analysis of dislocation loops and voids in tungsten

(2020) Pui-Wai Ma et al.   Physical Review Materials

The dominant mechanisms for the formation of solute-rich clusters in low-Cu steels under irradiation

(2020) N. Castin et al.   Materials Today Energy

Defect cluster and nonequilibrium gas bubble associated growth in irradiated UMo fuels – A cluster dynamics and phase field model

(2020) Shenyang Hu et al.   JOURNAL OF NUCLEAR MATERIALS

Advanced synchrotron characterization techniques for fusion materials science

(2020) D.J. Sprouster et al.   JOURNAL OF NUCLEAR 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

Outstanding radiation resistance of tungsten-based high-entropy alloys

(2019) O. El-Atwani et al.   Science Advances

High throughput crystal structure and composition mapping of crystalline nanoprecipitates in alloys by transmission Kikuchi diffraction and analytical electron microscopy.

(2019) Arunodaya Bhattacharya et al.   ULTRAMICROSCOPY

Atom Probe Tomography Interlaboratory Study on Clustering Analysis in Experimental Data Using the Maximum Separation Distance Approach

(2019) Yan Dong et al.   MICROSCOPY AND MICROANALYSIS

Response of unalloyed tungsten to mixed spectrum neutrons

(2019) Y. Katoh et al.   JOURNAL OF NUCLEAR MATERIALS

Hydrogen in zirconium alloys: A review

(2019) Arthur T. Motta et al.   JOURNAL OF NUCLEAR MATERIALS

The Phase Field Method: Mesoscale Simulation Aiding Material Discovery

(2019) Michael R. Tonks et al.   Annual Review of Materials Research

Simulation of macroscopic systems with non-vanishing elastic dipole components

(2019) T. Jourdan   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

Atomistic-object kinetic Monte Carlo simulations of irradiation damage in tungsten

(2019) D R Mason et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Transient grating spectroscopy: An ultrarapid, nondestructive materials evaluation technique

(2019) Felix Hofmann et al.   MRS BULLETIN

Hierarchical density-based cluster analysis framework for atom probe tomography data

(2019) I. Ghamarian et al.   ULTRAMICROSCOPY

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

Predictive model of hydrogen trapping and bubbling in nanovoids in bcc metals

(2019) Jie Hou et al.   NATURE MATERIALS

Ab initio vibrational free energies including anharmonicity for multicomponent alloys

(2019) Blazej Grabowski et al.   npj Computational Materials

Diffusion and interaction of prismatic dislocation loops simulated by stochastic discrete dislocation dynamics

(2019) Yang Li et al.   Physical Review Materials

Towards better efficiency of interatomic linear machine learning potentials

(2019) Alexandra M. Goryaeva et al.   COMPUTATIONAL MATERIALS SCIENCE

Quantification of APT physical limitations on chemical composition of precipitates in Fe–Cr alloys

(2019) Constantinos Hatzoglou et al.   JOURNAL OF NUCLEAR MATERIALS

Boltzmann generators: Sampling equilibrium states of many-body systems with deep learning

(2019) Frank Noé et al.   SCIENCE

Effect of grain boundary segregation of carbon on critical grain boundary strength of ferritic steel

(2019) S. Araki et al.   SCRIPTA MATERIALIA

Recent advances and applications of machine learning in solid-state materials science

(2019) Jonathan Schmidt et al.   npj Computational Materials

Continuum model for the core of a straight mixed dislocation

(2019) Max Boleininger et al.   Physical Review Materials

Radiation-induced segregation in W-Re: from kinetic Monte Carlo simulations to atom probe tomography experiments

(2019) Matthew J. Lloyd et al.   EUROPEAN PHYSICAL JOURNAL B

Relaxation volumes of microscopic and mesoscopic irradiation-induced defects in tungsten

(2019) Daniel R. Mason et al.   JOURNAL OF APPLIED PHYSICS

Quantification of Solute Topology in Atom Probe Tomography Data: Application to the Microstructure of a Proton-Irradiated Alloy 625

(2019) Iman Ghamarian et al.   METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE

Comparative study of deuterium retention in irradiated Eurofer and Fe–Cr from a new ion implantation materials facility

(2019) A. Hollingsworth et al.   NUCLEAR FUSION

Cascade size and dose rate effects on α′ precipitation in ion-irradiated Fe14Cr alloy

(2019) R.W. Harrison et al.   SCRIPTA MATERIALIA

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

(2019) K. T. Schütt et al.   Nature Communications

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

Modeling the effects of helium-vacancy clusters on the stress-strain response of a grain boundary in iron by a mechanistic finite element approach informed by molecular dynamics data

(2019) Ba Nghiep Nguyen et al.   JOURNAL OF NUCLEAR MATERIALS

The influence of carbon impurities on the formation of loops in tungsten irradiated with self-ions

(2019) N. Castin et al.   JOURNAL OF NUCLEAR MATERIALS

Transient grating spectroscopy of thermal diffusivity degradation in deuterium implanted tungsten

(2019) Abdallah Reza et al.   SCRIPTA MATERIALIA

Detailed transmission electron microscopy study on the mechanism of dislocation loop rafting in tungsten

(2018) O. El-Atwani et al.   ACTA MATERIALIA

Detecting self-ion irradiation-induced void swelling in pure copper using transient grating spectroscopy

(2018) C.A. Dennett et al.   ACTA MATERIALIA

Multi-technique characterization of the precipitates in thermally aged and neutron irradiated Fe-Cu and Fe-Cu-Mn model alloys: Atom probe tomography reconstruction implications

(2018) Shipeng Shu et al.   ACTA MATERIALIA

Direct observation of the spatial distribution of primary cascade damage in tungsten

(2018) D.R. Mason et al.   ACTA MATERIALIA

Advanced atomistic models for radiation damage in Fe-based alloys: Contributions and future perspectives from artificial neural networks

(2018) N. Castin et al.   COMPUTATIONAL MATERIALS SCIENCE

Multiscale modeling of Radiation Induced Segregation in iron based alloys

(2018) L. Thuinet et al.   COMPUTATIONAL MATERIALS SCIENCE

How to apply the phase field method to model radiation damage

(2018) Michael R. Tonks et al.   COMPUTATIONAL MATERIALS SCIENCE

Kinetic Monte Carlo model for 1-D migration in a field of strong traps: Application to self-interstitial clusters in W-Re alloys

(2018) G. Bonny et al.   COMPUTATIONAL MATERIALS SCIENCE

Elastic modeling of point-defects and their interaction

(2018) Emmanuel Clouet et al.   COMPUTATIONAL MATERIALS SCIENCE

Integrating Materials Engineering and Design for Fusion

(2018) M. Gorley et al.   IEEE TRANSACTIONS ON PLASMA SCIENCE

Extending the accuracy of the SNAP interatomic potential form

(2018) Mitchell A. Wood et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of neutron irradiation on rhenium cluster formation in tungsten and tungsten-rhenium alloys

(2018) Taehyun Hwang et al.   JOURNAL OF NUCLEAR MATERIALS

Object kinetic Monte Carlo model for neutron and ion irradiation in tungsten: Impact of transmutation and carbon impurities

(2018) N. Castin et al.   JOURNAL OF NUCLEAR MATERIALS

Simulating irradiation hardening in tungsten under fast neutron irradiation including Re production by transmutation

(2018) Chen-Hsi Huang et al.   JOURNAL OF NUCLEAR MATERIALS

Solute – 〈111〉 interstitial loop interaction in α-Fe: A DFT study

(2018) C. Domain et al.   JOURNAL OF NUCLEAR MATERIALS

On α′ precipitate composition in thermally annealed and neutron-irradiated Fe- 9-18Cr alloys

(2018) Elaina R. Reese et al.   JOURNAL OF NUCLEAR MATERIALS

Effects of displacement damage and helium production rates on the nucleation and growth of helium bubbles – Positron annihilation spectroscopy aspects

(2018) Vladimir Krsjak et al.   JOURNAL OF NUCLEAR MATERIALS

Influence of surface relaxation on solute atoms positioning within atom probe tomography reconstructions

(2018) C. Oberdorfer et al.   MATERIALS CHARACTERIZATION

Direct prediction of the solute softening-to-hardening transition in W–Re alloys using stochastic simulations of screw dislocation motion

(2018) Yue Zhao et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Opportunities and limitations for ion beams in radiation effects studies: Bridging critical gaps between charged particle and neutron irradiations

(2018) S.J. Zinkle et al.   SCRIPTA MATERIALIA

Dose rate dependence of Cr precipitation in an ion-irradiated Fe 18Cr alloy

(2018) Elaina R. Reese et al.   SCRIPTA MATERIALIA

Dramatic reduction of void swelling by helium in ion-irradiated high purity α-iron

(2018) Arunodaya Bhattacharya et al.   Materials Research Letters

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

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

Defect structures and statistics in overlapping cascade damage in fusion-relevant bcc metals

(2018) A.E. Sand et al.   JOURNAL OF NUCLEAR MATERIALS

Irradiation damage investigation of helium implanted polycrystalline copper

(2018) Y. Yang et al.   JOURNAL OF NUCLEAR MATERIALS

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

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

Towards exact molecular dynamics simulations with machine-learned force fields

(2018) Stefan Chmiela et al.   Nature Communications

Atomistic-to-continuum description of edge dislocation core: Unification of the Peierls-Nabarro model with linear elasticity

(2018) Max Boleininger et al.   PHYSICAL REVIEW MATERIALS

Primary radiation damage: A review of current understanding and models

(2018) Kai Nordlund et al.   JOURNAL OF NUCLEAR MATERIALS

Transmutation-induced precipitation in tungsten irradiated with a mixed energy neutron spectrum

(2018) Xunxiang Hu et al.   ACTA MATERIALIA

Flux effects in precipitation under irradiation – Simulation of Fe-Cr alloys

(2018) Jia-Hong Ke et al.   ACTA MATERIALIA

In-situ irradiation tolerance investigation of high strength ultrafine tungsten-titanium carbide alloy

(2018) O. El-Atwani et al.   ACTA MATERIALIA

A Molecular Dynamics Study of Subsurface Hydrogen-Helium Bubbles in Tungsten

(2017) Z. J. Bergstrom et al.   FUSION SCIENCE AND TECHNOLOGY

A Rate-Theory–Phase-Field Model of Irradiation-Induced Recrystallization in UMo Nuclear Fuels

(2017) Shenyang Hu et al.   JOM

Learning molecular energies using localized graph kernels

(2017) Grégoire Ferré et al.   JOURNAL OF CHEMICAL PHYSICS

Solute stabilization of nanocrystalline tungsten against abnormal grain growth

(2017) Olivia K. Donaldson et al.   JOURNAL OF MATERIALS RESEARCH

Analysis of Radiation Damage in Light Water Reactors: Comparison of Cluster Analysis Methods for the Analysis of Atom Probe Data

(2017) Jonathan M. Hyde et al.   MICROSCOPY AND MICROANALYSIS

Wavelet Scattering Regression of Quantum Chemical Energies

(2017) Matthew Hirn et al.   MULTISCALE MODELING & SIMULATION

Low temperature diffusivity of self-interstitial defects in tungsten

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

Development of advanced high heat flux and plasma-facing materials

(2017) Ch. Linsmeier et al.   NUCLEAR FUSION

Atomistic modeling of helium segregation to grain boundaries in tungsten and its effect on de-cohesion

(2017) Enrique Martínez et al.   NUCLEAR FUSION

Recent advances in modeling and simulation of the exposure and response of tungsten to fusion energy conditions

(2017) Jaime Marian et al.   NUCLEAR FUSION

Damage buildup and edge dislocation mobility in equiatomic multicomponent alloys

(2017) F. Granberg et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Resolution of the carbon contamination problem in ion irradiation experiments

(2017) G.S. Was et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Multiple ion beam irradiation for the study of radiation damage in materials

(2017) Stephen Taller et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Interaction of irradiation-induced prismatic dislocation loops with free surfaces in tungsten

(2017) Jan Fikar et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Radiation damage studies in fusion reactor steels by means of small-angle neutron scattering (SANS)

(2017) R. Coppola et al.   PHYSICA B-CONDENSED MATTER

New oxidation-resistant tungsten alloys for use in the nuclear fusion reactors

(2017) A Litnovsky et al.   PHYSICA SCRIPTA

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

Cascade fragmentation: deviation from power law in primary radiation damage

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

Machine learning unifies the modeling of materials and molecules

(2017) Albert P. Bartók et al.   Science Advances

Accurate force field for molybdenum by machine learning large materials data

(2017) Chi Chen et al.   PHYSICAL REVIEW MATERIALS

W-Based Alloys for Advanced Divertor Designs: Options and Environmental Impact of State-of-the-Art Alloys

(2017) L. El-Guebaly et al.   FUSION SCIENCE AND TECHNOLOGY

Direct Observation of Sink-Dependent Defect Evolution in Nanocrystalline Iron under Irradiation

(2017) O. El-Atwani et al.   Scientific Reports

Modeling radiation induced segregation in iron–chromium alloys

(2016) Oriane Senninger et al.   ACTA MATERIALIA

Radiation-accelerated precipitation in Fe–Cr alloys

(2016) Frédéric Soisson et al.   ACTA MATERIALIA

A GPU-based parallel Object kinetic Monte Carlo algorithm for the evolution of defects in irradiated materials

(2016) F. Jiménez et al.   COMPUTATIONAL MATERIALS SCIENCE

An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO 2

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

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

(2016) A. E. Sand et al.   EPL

Structural integrity for DEMO: An opportunity to close the gap from materials science to engineering needs

(2016) M. Porton et al.   FUSION ENGINEERING AND DESIGN

The role of interstitial binding in radiation induced segregation in W-Re alloys

(2016) Leili Gharaee et al.   JOURNAL OF APPLIED PHYSICS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Development of new generation reduced activation ferritic-martensitic steels for advanced fusion reactors

(2016) L. Tan et al.   JOURNAL OF NUCLEAR MATERIALS

Irradiation hardening of pure tungsten exposed to neutron irradiation

(2016) Xunxiang Hu et al.   JOURNAL OF NUCLEAR MATERIALS

Effect of grain morphology on gas bubble swelling in UMo fuels – A 3D microstructure dependent Booth model

(2016) Shenyang Hu et al.   JOURNAL OF NUCLEAR MATERIALS

Machine Learning Force Fields: Construction, Validation, and Outlook

(2016) V. Botu et al.   Journal of Physical Chemistry C

Predicting the performance of tungsten in a fusion environment: a literature review

(2016) R.G. Abernethy   MATERIALS SCIENCE AND TECHNOLOGY

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Kinetics of α′ precipitation in an electron-irradiated Fe15Cr alloy

(2016) O. Tissot et al.   SCRIPTA MATERIALIA

Structural characterization of nanoscale intermetallic precipitates in highly neutron irradiated reactor pressure vessel steels

(2016) D.J. Sprouster et al.   SCRIPTA MATERIALIA

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

(2016) A. Vattré et al.   Nature Communications

Ab initiothreshold displacement energies in iron

(2016) P. Olsson et al.   Materials Research Letters

Evidence of a temperature transition for denuded zone formation in nanocrystalline Fe under He irradiation

(2016) O. El-Atwani et al.   Materials Research Letters

Influence of injected interstitials on α′ precipitation in Fe–Cr alloys under self-ion irradiation

(2016) O. Tissot et al.   Materials Research Letters

Hydrogen diffusion and vacancies formation in tungsten: Density Functional Theory calculations and statistical models

(2015) N. Fernandez et al.   ACTA MATERIALIA

Ion-irradiation-induced clustering in W–Re and W–Re–Os alloys: A comparative study using atom probe tomography and nanoindentation measurements

(2015) Alan Xu et al.   ACTA MATERIALIA

Advanced techniques for characterization of ion beam modified materials

(2015) Yanwen Zhang et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

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

(2015) X. Yi et al.   EPL

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Permutation-invariant distance between atomic configurations

(2015) Grégoire Ferré et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetic Distance and Kinetic Maps from Molecular Dynamics Simulation

(2015) Frank Noé et al.   Journal of Chemical Theory and Computation

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Modeling defect cluster evolution in irradiated structural materials: Focus on comparing to high-resolution experimental characterization studies

(2015) Brian D. Wirth et al.   JOURNAL OF MATERIALS RESEARCH

Challenges to the use of ion irradiation for emulating reactor irradiation

(2015) Gary S. Was   JOURNAL OF MATERIALS RESEARCH

Fragmentation of displacement cascades into subcascades: A molecular dynamics study

(2015) E. Antoshchenkova et al.   JOURNAL OF NUCLEAR MATERIALS

Thermodynamics of hydrogen-induced superabundant vacancy in tungsten

(2015) Kazuhito Ohsawa et al.   JOURNAL OF NUCLEAR MATERIALS

Behaviour of P, Si, Ni impurities and Cr in self ion irradiated Fe–Cr alloys – Comparison to neutron irradiation

(2015) C. Pareige et al.   JOURNAL OF NUCLEAR MATERIALS

Effect of Cr content on the nanostructural evolution of irradiated ferritic/martensitic alloys: An object kinetic Monte Carlo model

(2015) M. Chiapetto et al.   JOURNAL OF NUCLEAR MATERIALS

A review of helium–hydrogen synergistic effects in radiation damage observed in fusion energy steels and an interaction model to guide future understanding

(2015) Jaime Marian et al.   JOURNAL OF NUCLEAR MATERIALS

Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations

(2015) Wahyu Setyawan et al.   JOURNAL OF NUCLEAR MATERIALS

Atom probe study of irradiation-enhanced α′ precipitation in neutron-irradiated Fe–Cr model alloys

(2015) Wei-Ying Chen et al.   JOURNAL OF NUCLEAR MATERIALS

Small-scale characterisation of irradiated nuclear materials: Part I – Microstructure

(2015) P.D. Edmondson et al.   JOURNAL OF NUCLEAR MATERIALS

Atomic Scale, 3-Dimensional Characterization of Radiation Effects in Tungsten for Fusion Applications

(2015) Philip D Edmondson et al.   MICROSCOPY AND MICROANALYSIS

Identifying Structural Flow Defects in Disordered Solids Using Machine-Learning Methods

(2015) E. D. Cubuk et al.   PHYSICAL REVIEW LETTERS

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Evolution of dislocation loops in iron under irradiation: The impact of carbon

(2015) D. Terentyev et al.   SCRIPTA MATERIALIA

Non-Contact Measurement of Thermal Diffusivity in Ion-Implanted Nuclear Materials

(2015) F. Hofmann et al.   Scientific Reports

Stress-dependent solute energetics in W–Re alloys from first-principles calculations

(2014) M.Z. Hossain et al.   ACTA MATERIALIA

Fusion materials science and technology research opportunities now and during the ITER era

(2014) S.J. Zinkle et al.   FUSION ENGINEERING AND DESIGN

Oxidation behaviour of bulk W-Cr-Ti alloys prepared by mechanical alloying and HIPing

(2014) C. García-Rosales et al.   FUSION ENGINEERING AND DESIGN

Adaptive machine learning framework to accelerateab initiomolecular dynamics

(2014) Venkatesh Botu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Spatial ordering of nano-dislocation loops in ion-irradiated materials

(2014) S.L. Dudarev et al.   JOURNAL OF NUCLEAR MATERIALS

Multiscale modelling of plasma–wall interactions in fusion reactor conditions

(2014) K Nordlund et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

A Rate-Theory Approach to Irradiation Damage Modeling with Random Cascades in Space and Time

(2014) Jesse J. Carter et al.   METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE

Concurrent in situ ion irradiation transmission electron microscope

(2014) K. Hattar et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Measurement of thermal conductivity in proton irradiated silicon

(2014) Marat Khafizov et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Accuracy and transferability of Gaussian approximation potential models for tungsten

(2014) Wojciech J. Szlachta et al.   PHYSICAL REVIEW B

Exactab initiotransport coefficients in bccFe−X(X=Cr,Cu,Mn,Ni,P,Si) dilute alloys

(2014) Luca Messina et al.   PHYSICAL REVIEW B

Thermodynamics of stable nanocrystalline alloys: A Monte Carlo analysis

(2014) Tongjai Chookajorn et al.   PHYSICAL REVIEW B

Impact of He and Cr on defect accumulation in ion-irradiated ultrahigh-purity Fe(Cr) alloys

(2013) A. Prokhodtseva et al.   ACTA MATERIALIA

Materials challenges in nuclear energy

(2013) S.J. Zinkle et al.   ACTA MATERIALIA

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

Carbon–vacancy complexes as traps for self-interstitial clusters in Fe–C alloys

(2013) N. Anento et al.   JOURNAL OF NUCLEAR MATERIALS

Molecular dynamics simulations on the effect of sub-surface helium bubbles on the sputtering yield of tungsten

(2013) F. Sefta et al.   JOURNAL OF NUCLEAR MATERIALS

A rate theory study of helium bubble formation and retention in Cu–Nb nanocomposites

(2013) A.Y. Dunn et al.   JOURNAL OF NUCLEAR MATERIALS

In situ measurement of tritium permeation through stainless steel

(2013) Walter G. Luscher et al.   JOURNAL OF NUCLEAR MATERIALS

Critical assessment of Cr-rich precipitates in neutron-irradiated Fe–12at%Cr: Comparison of SANS and APT

(2013) F. Bergner et al.   JOURNAL OF NUCLEAR MATERIALS

Simulation of the nanostructure evolution under irradiation in Fe–C alloys

(2013) V. Jansson et al.   JOURNAL OF NUCLEAR MATERIALS

Spatially resolved stochastic cluster dynamics for radiation damage evolution in nanostructured metals

(2013) Aaron Y. Dunn et al.   JOURNAL OF NUCLEAR MATERIALS

First principle-based AKMC modelling of the formation and medium-term evolution of point defect and solute-rich clusters in a neutron irradiated complex Fe–CuMnNiSiP alloy representative of reactor pressure vessel steels

(2013) R. Ngayam-Happy et al.   JOURNAL OF NUCLEAR MATERIALS

Recent progress in R&D on tungsten alloys for divertor structural and plasma facing materials

(2013) S. Wurster et al.   JOURNAL OF NUCLEAR MATERIALS

Comparison between bulk and thin foil ion irradiation of ultra high purity Fe

(2013) A. Prokhodtseva et al.   JOURNAL OF NUCLEAR MATERIALS

A full tungsten divertor for ITER: Physics issues and design status

(2013) R.A. Pitts et al.   JOURNAL OF NUCLEAR MATERIALS

Radiation damage tolerant nanomaterials

(2013) I.J. Beyerlein et al.   Materials Today

Tungsten surface evolution by helium bubble nucleation, growth and rupture

(2013) Faiza Sefta et al.   NUCLEAR FUSION

Point defect modeling in materials: Couplingab initioand elasticity approaches

(2013) Céline Varvenne et al.   PHYSICAL REVIEW B

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

α′ precipitation in neutron-irradiated Fe–Cr alloys

(2013) Mukesh Bachhav et al.   SCRIPTA MATERIALIA

Mechanism of vacancy formation induced by hydrogen in tungsten

(2013) Yi-Nan Liu et al.   AIP Advances

Phase stability of an HT-9 duct irradiated in FFTF

(2012) O. Anderoglu et al.   JOURNAL OF NUCLEAR MATERIALS

Cascade annealing simulations of bcc iron using object kinetic Monte Carlo

(2012) Haixuan Xu et al.   JOURNAL OF NUCLEAR MATERIALS

Simulation of irradiation induced deuterium trapping in tungsten

(2012) T. Ahlgren et al.   JOURNAL OF NUCLEAR MATERIALS

Formation and evolution of MnNi clusters in neutron irradiated dilute Fe alloys modelled by a first principle-based AKMC method

(2012) R. Ngayam-Happy et al.   JOURNAL OF NUCLEAR MATERIALS

Analytical W–He and H–He interatomic potentials for a W–H–He system

(2012) Xiao-Chun Li et al.   JOURNAL OF NUCLEAR MATERIALS

Modeling fast neutron irradiation damage accumulation in tungsten

(2012) Jaime Marian et al.   JOURNAL OF NUCLEAR MATERIALS

Cr precipitation in neutron irradiated industrial purity Fe–Cr model alloys

(2012) V. Kuksenko et al.   JOURNAL OF NUCLEAR MATERIALS

Recent progress in research on tungsten materials for nuclear fusion applications in Europe

(2012) M. Rieth et al.   JOURNAL OF NUCLEAR MATERIALS

Tungsten nano-tendril growth in the Alcator C-Mod divertor

(2012) G.M. Wright et al.   NUCLEAR FUSION

An integrated model for materials in a fusion power plant: transmutation, gas production, and helium embrittlement under neutron irradiation

(2012) M.R. Gilbert et al.   NUCLEAR FUSION

MD simulations of onset of tungsten fuzz formation under helium irradiation

(2012) A. Lasa et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Atomistic modeling of long-term evolution of twist boundaries under vacancy supersaturation

(2012) Enrique Martínez et al.   PHYSICAL REVIEW B

Ab initiomolecular dynamics simulations of low-energy recoil events in ThO2, CeO2, and ZrO2

(2012) H. Y. Xiao et al.   PHYSICAL REVIEW B

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys

(2012) Babak Sadigh et al.   PHYSICAL REVIEW B

Defining clusters in APT reconstructions of ODS steels

(2012) Ceri A. Williams et al.   ULTRAMICROSCOPY

Manufacturing of self-passivating W-Cr-Si alloys by mechanical alloying and HIP

(2011) P. López-Ruiz et al.   FUSION ENGINEERING AND DESIGN

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Towards an integrated materials characterization toolbox

(2011) Ian M. Robertson et al.   JOURNAL OF MATERIALS RESEARCH

A systematic approach for the study of radiation-induced segregation/depletion at grain boundaries in steels

(2011) Emmanuelle A. Marquis et al.   JOURNAL OF NUCLEAR MATERIALS

Stochastic cluster dynamics method for simulations of multispecies irradiation damage accumulation

(2011) Jaime Marian et al.   JOURNAL OF NUCLEAR MATERIALS

Tungsten as material for plasma-facing components in fusion devices

(2011) V. Philipps   JOURNAL OF NUCLEAR MATERIALS

Effect of neutron-irradiation on the microstructure of a Fe–12at.%Cr alloy

(2011) V. Kuksenko et al.   JOURNAL OF NUCLEAR MATERIALS

Ab initio investigation of radiation defects in tungsten: Structure of self-interstitials and specificity of di-vacancies compared to other bcc transition metals

(2011) Lisa Ventelon et al.   JOURNAL OF NUCLEAR MATERIALS

Cluster dynamics modeling of accumulation and diffusion of helium in neutron irradiated tungsten

(2011) Y.G. Li et al.   JOURNAL OF NUCLEAR MATERIALS

Exfoliation of the tungsten fibreform nanostructure by unipolar arcing in the LHD divertor plasma

(2011) M. Tokitani et al.   NUCLEAR FUSION

Neutron-induced transmutation effects in W and W-alloys in a fusion environment

(2011) M.R. Gilbert et al.   NUCLEAR FUSION

Modeling high-energy radiation damage in nuclear and fusion applications

(2011) K. Trachenko et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Thermal desorption spectroscopy of W–Ta alloys, exposed to high-flux deuterium plasma

(2011) Y Zayachuk et al.   PHYSICA SCRIPTA

Evolution of tungsten degradation under combined high cycle edge-localized mode and steady-state heat loads

(2011) Th Loewenhoff et al.   PHYSICA SCRIPTA

Phase stability, point defects, and elastic properties of W-V and W-Ta alloys

(2011) M. Muzyk et al.   PHYSICAL REVIEW B

Simulating dislocation loop internal dynamics and collective diffusion using stochastic differential equations

(2011) P. M. Derlet et al.   PHYSICAL REVIEW B

Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes

(2011) Haixuan Xu et al.   PHYSICAL REVIEW B

Kinetic activation-relaxation technique

(2011) Laurent Karim Béland et al.   PHYSICAL REVIEW E

Isochronal annealing of electron-irradiated dilute Fe alloys modelled by an ab initio based AKMC method: Influence of solute–interstitial cluster properties

(2010) R. Ngayam-Happy et al.   JOURNAL OF NUCLEAR MATERIALS

Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model

(2010) C.S. Becquart et al.   JOURNAL OF NUCLEAR MATERIALS

Nanoscale characterisation of ODS–Eurofer 97 steel: An atom-probe tomography study

(2010) Ceri A. Williams et al.   JOURNAL OF NUCLEAR MATERIALS

Interaction of carbon with vacancy and self-interstitial atom clusters in α-iron studied using metallic–covalent interatomic potential

(2010) Dmitry Terentyev et al.   JOURNAL OF NUCLEAR MATERIALS

New Contribution to the Thermodynamics of Fe-Cr Alloys as Base for Ferritic Steels

(2010) G. Bonny et al.   JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

Quantum mechanical simulations of electronic stopping in metals

(2010) D.R. Mason et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

On the origin of large interstitial clusters in displacement cascades

(2010) A.F. Calder et al.   PHILOSOPHICAL MAGAZINE

Langevin model for real-time Brownian dynamics of interacting nanodefects in irradiated metals

(2010) S. L. Dudarev et al.   PHYSICAL REVIEW B

Threshold displacement energy in GaN:Ab initiomolecular dynamics study

(2009) H. Y. Xiao et al.   JOURNAL OF APPLIED PHYSICS

Finite-temperature extension of the quasicontinuum method using Langevin dynamics: entropy losses and analysis of errors

(2009) J Marian et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Formation process of tungsten nanostructure by the exposure to helium plasma under fusion relevant plasma conditions

(2009) Shin Kajita et al.   NUCLEAR FUSION

Impact ionization in InSb probed by terahertz pump—terahertz probe spectroscopy

(2009) Matthias C. Hoffmann et al.   PHYSICAL REVIEW B

Estimation of the solubility limit of Cr in Fe at 300°C from small-angle neutron scattering in neutron-irradiated Fe–Cr alloys

(2009) F. Bergner et al.   SCRIPTA MATERIALIA

A Quasicontinuum study of nanovoid collapse under uniaxial loading in Ta

(2008) J. Marian et al.   ACTA MATERIALIA

Kernel methods in machine learning

(2008) Thomas Hofmann et al.   ANNALS OF STATISTICS

Recent Developments in Irradiation-Resistant Steels

(2008) G.R. Odette et al.   Annual Review of Materials Research

Void nucleation, growth, and coalescence in irradiated metals

(2008) Michael P. Surh et al.   JOURNAL OF NUCLEAR MATERIALS

An object Kinetic Monte Carlo Simulation of the dynamics of helium and point defects in tungsten

(2008) C.S. Becquart et al.   JOURNAL OF NUCLEAR MATERIALS

Chromatic Aberrations in the Field Evaporation Behavior of Small Precipitates

(2008) Emmanuelle A. Marquis et al.   MICROSCOPY AND MICROANALYSIS

Probing the structure of heterogeneous diluted materials by diffraction tomography

(2008) Pierre Bleuet et al.   NATURE MATERIALS

Helium induced nanoscopic morphology on tungsten under fusion relevant plasma conditions

(2008) M.J. Baldwin et al.   NUCLEAR FUSION

Heavy-ion irradiations of Fe and Fe–Cr model alloys Part 1: Damage evolution in thin-foils at lower doses

(2008) Z. Yao et al.   PHILOSOPHICAL MAGAZINE

Threshold defect production in silicon determined by density functional theory molecular dynamics simulations

(2008) E. Holmström et al.   PHYSICAL REVIEW B