Using first-principles calculations to predict the mechanical properties of transmuting tungsten under first wall fusion power-plant conditions

Ideal strengths and thermodynamic properties of W and W-Re alloys from first-principles calculation

(2020) Qian Wang et al.   FUSION ENGINEERING AND DESIGN

Outstanding radiation resistance of tungsten-based high-entropy alloys

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

Experimental decay-heat simulation-benchmark for 14 MeV neutrons & complex inventory analysis with FISPACT-II

(2019) M.R. Gilbert et al.   NUCLEAR FUSION

Transition from ductilizing to hardening in Tungsten: the dependence on Rhenium distribution

(2019) Yu-Hao Li et al.   ACTA MATERIALIA

Non-glide effects and dislocation core fields in BCC metals

(2019) Antoine Kraych et al.   npj Computational Materials

First-principles study the phase stability and mechanical properties of binary W-Mo alloys

(2018) Diyou Jiang et al.   FUSION ENGINEERING AND DESIGN

DEMO design activity in Europe: Progress and updates

(2018) G. Federici et al.   FUSION ENGINEERING AND DESIGN

Effect of alloying elements on stacking fault energy and ductility of tungsten

(2018) Jing Qian et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Methodological approach for DEMO neutronics in the European PPPT programme: Tools, data and analyses

(2017) U. Fischer et al.   FUSION ENGINEERING AND DESIGN

Waste assessment of European DEMO fusion reactor designs

(2017) M.R. Gilbert et al.   FUSION ENGINEERING AND DESIGN

Scoping of material response under DEMO neutron irradiation: Comparison with fission and influence of nuclear library selection

(2017) M.R. Gilbert et al.   FUSION ENGINEERING AND DESIGN

Ab initio study of interstitial cluster interaction with Re, Os, and Ta in W

(2017) Wahyu Setyawan et al.   JOURNAL OF NUCLEAR MATERIALS

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

FISPACT-II: An Advanced Simulation System for Activation, Transmutation and Material Modelling

(2017) J.-Ch. Sublet et al.   NUCLEAR DATA SHEETS

Activation, decay heat, and waste classification studies of the European DEMO concept

(2017) M.R. Gilbert 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

Electrophobic interaction induced impurity clustering in metals

(2016) Hong-Bo Zhou et al.   ACTA MATERIALIA

First-principles determination of grain boundary strengthening in tungsten: Dependence on grain boundary structure and metallic radius of solute

(2016) Xuebang Wu et al.   ACTA MATERIALIA

Effect of direct current density on performance of tungsten coating electroplated from Na2WO4-WO3-B2O3 system

(2016) Fan Jiang et al.   FUSION ENGINEERING AND DESIGN

Unraveling the temperature dependence of the yield strength in single-crystal tungsten using atomistically-informed crystal plasticity calculations

(2016) David Cereceda et al.   INTERNATIONAL JOURNAL OF PLASTICITY

Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations

(2016) Yong-Jie Hu et al.   JOURNAL OF ALLOYS AND COMPOUNDS

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

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

First-principles investigation on mechanical behaviors of W–Cr/Ti binary alloys

(2016) Yuming Ma et al.   JOURNAL OF NUCLEAR MATERIALS

Ab initiocalculations of mechanical properties of bcc W–Re–Os random alloys: effects of transmutation of W

(2016) Xiaojie Li et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Plastic anisotropy and dislocation trajectory in BCC metals

(2016) Lucile Dezerald et al.   Nature Communications

Thermally-activated non-Schmid glide of screw dislocations in W using atomistically-informed kinetic Monte Carlo simulations

(2015) Alexander Stukowski et al.   INTERNATIONAL JOURNAL OF PLASTICITY

The effects of vacancies in the mechanical properties of tungsten: A first-principles study

(2015) Simone Giusepponi et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

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

Overview of EU DEMO design and R&D activities

(2014) G. Federici et al.   FUSION ENGINEERING AND DESIGN

Stability and mobility of rhenium and osmium in tungsten: first principles study

(2014) T Suzudo et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Many-body central force potentials for tungsten

(2014) G Bonny et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Inventory Simulations under Neutron Irradiation: Visualization Techniques as an Aid to Materials Design

(2014) M. R. Gilbert et al.   NUCLEAR SCIENCE AND ENGINEERING

Origin of Anomalous Slip in Tungsten

(2014) C. Marichal et al.   PHYSICAL REVIEW LETTERS

Tuning Ideal Tensile Strengths and Intrinsic Ductility of bcc Refractory Alloys

(2014) Liang Qi et al.   PHYSICAL REVIEW LETTERS

First-principles study of the phase stability and the mechanical properties of W-Ta and W-Re alloys

(2014) Ning Wei et al.   AIP Advances

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

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

Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W

(2013) D Cereceda et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Interatomic potentials for modelling radiation defects and dislocations in tungsten

(2013) M-C Marinica et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

{110} Slip with {112} slip traces in bcc Tungsten

(2013) Cecile Marichal et al.   Scientific Reports

Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion

(2012) David Cereceda et al.   COMPUTATIONAL MATERIALS SCIENCE

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

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

The ideal tensile strength of tungsten and tungsten alloys by first-principles calculations

(2012) Simone Giusepponi et al.   JOURNAL OF NUCLEAR MATERIALS

First-principles model for phase stability, radiation defects and elastic properties Of W–Ta and W–V alloys

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

The influence of transition metal solutes on the dislocation core structure and values of the Peierls stress and barrier in tungsten

(2012) G D Samolyuk et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Dislocation-core symmetry and slip planes in tungsten alloys: Ab initio calculations and microcantilever bending experiments

(2011) Hong Li et al.   ACTA MATERIALIA

Investigation of active slip-systems in some body-centered cubic metals

(2011) Dilawar Ali et al.   JOURNAL OF MATERIALS SCIENCE

Prospects for accelerated development of high performance structural materials

(2011) Steven J. Zinkle et al.   JOURNAL OF NUCLEAR MATERIALS

Poisson's ratio and modern materials

(2011) G. N. Greaves et al.   NATURE MATERIALS

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

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

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

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

Stress and temperature dependence of screw dislocation mobility inα-Fe by molecular dynamics

(2011) M. R. Gilbert et al.   PHYSICAL REVIEW B

Kinetics of dislocations in pure Fe. Part I. In situ straining experiments at room temperature

(2010) D. Caillard   ACTA MATERIALIA

Kinetics of dislocations in pure Fe. Part II. In situ straining experiments at low temperature

(2010) D. Caillard   ACTA MATERIALIA

Using Ab Initio Calculations in Designing bcc MgLi-X Alloys for Ultra-Lightweight Applications

(2010) William Art Counts et al.   ADVANCED ENGINEERING MATERIALS

High temperature fracture experiments on tungsten–rhenium alloys

(2010) Stefan Wurster et al.   INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS

Anomalies in the response of V, Nb, and Ta to tensile and shear loading:Ab initiodensity functional theory calculations

(2010) Naoyuki Nagasako et al.   PHYSICAL REVIEW B

Effect of Rhenium on the Dislocation Core Structure in Tungsten

(2010) Lorenz Romaner et al.   PHYSICAL REVIEW LETTERS

Structural, elastic, electronic and magnetic properties of perovskite-like Co3WC, Rh3WC and Ir3WC from first principles calculations

(2010) D.V. Suetin et al.   SOLID STATE SCIENCES

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The ideal tensile strength and deformation behavior of a tungsten single crystal

(2009) Yue-Lin Liu et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B