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Ab initiocalculations of defects in Fe and dilute Fe-Cu alloys
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Self-Interstitial Configuration in B.C.C. Metals. An Analysis Based on Many-Body Potentials for Fe and Mo
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The Fe-Cu system: A thermodynamic evaluation
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Self-interstitial atoms in metals
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Electronic and magnetic states of γ-Fe
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Ferromagnetism and crystal lattice stability of bcc and fcc iron
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Electronic and structural properties of elemental copper: A pseudopotential–local-orbital calculation
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High-temperature moment-volume instability and anti-Invar of γ-Fe
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Point-defect computer simulation including angular forces in bcc iron
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1103/physrevb.59.11693openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevb.60.3839openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevb.61.2579openalex-snapshot
First-principles formation energies of monovacancies in bcc transition metals
inferredcites →https://doi.org/10.1103/physrevlett.71.4206openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevlett.80.1980openalex-snapshot
Magnetic Moment of fcc Fe(111) Ultrathin Films by Ultrafast Deposition on Cu(111)
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Local Magnetism of Isolated Mo Atoms at Substitutional and Interstitial Sites in Yb Metal: Experiment and Theory
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Magnetism of Interstitial Atoms in Transition and Rare-Earth Metals
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Introduction to Solid State Physics
inferredcites →https://doi.org/10.1126/science.238.4828.780openalex-snapshot
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inferredcites →https://doi.org/10.2138/am-2000-2-315openalex-snapshot
Structure analysis and stability field of β-iron at high P and T
inferredcites →https://doi.org/10.2138/am-2000-2-316openalex-snapshot
Iron phases at high pressures and temperatures: Phase transition and melting
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Molecular dynamics simulation of displacement cascades in α-Fe: A critical review
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Two-band second moment model for transition metals and alloys
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2006.02.025openalex-snapshot
Ab initio modelling of defect properties with substitutional and interstitials elements in steels and Zr alloys
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2006.02.029openalex-snapshot
Helium–self-interstitial atom interaction in α-iron
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2006.02.040openalex-snapshot
Resistivity recovery simulations of electron-irradiated iron: Kinetic Monte Carlo versus cluster dynamics
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2006.04.009openalex-snapshot
Dependence of radiation damage accumulation in iron on underlying models of displacement cascades and subsequent defect migration
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2006.08.022openalex-snapshot
Ab initio calculations of self-interstitial interaction and migration with solute atoms in bcc Fe
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2006.09.008openalex-snapshot
Interatomic potentials consistent with thermodynamics: The Fe–Cu system
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2006.12.022openalex-snapshot
Kinetic Monte Carlo modeling of cascade aging and damage accumulation in Fe–Cu alloys
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2007.01.017openalex-snapshot
Effect of self-interstitial cluster migration on helium diffusion in iron
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2007.01.019openalex-snapshot
Diffusion coefficients and thermal stability of small helium–vacancy clusters in iron
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2007.03.006openalex-snapshot
Systematic group-specific trends for point defects in bcc transition metals: An ab initio study
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2007.03.009openalex-snapshot
Molecular dynamics modelling of radiation defects in ferromagnetic α-iron
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2007.03.035openalex-snapshot
Atomistic modeling of helium interacting with screw dislocations in α-Fe
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2007.03.137openalex-snapshot
Lattice kinetic Monte-Carlo modelling of helium–vacancy cluster formation in bcc iron
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2007.04.046openalex-snapshot
Influence of Cu, Cr and C on the irradiation defect in Fe: A molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2007.06.016openalex-snapshot
Precipitation of the FeCu system: A critical review of atomic kinetic Monte Carlo simulations
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2008.08.014openalex-snapshot
Multiscale modelling of radiation damage and phase transformations: The challenge of FeCr alloys
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2008.08.019openalex-snapshot
Microstructural evolution under high flux irradiation of dilute Fe–CuNiMnSi alloys studied by an atomic kinetic Monte Carlo model accounting for both vacancies and self interstitials
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2008.12.065openalex-snapshot
Ab initio study of interstitial migration in Fe–Cr alloys
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2008.12.070openalex-snapshot
Kinetic properties of small He–vacancy clusters in iron
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2008.12.301openalex-snapshot
The EU programme for modelling radiation effects in fusion reactor materials: An overview of recent advances and future goals
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2009.02.011openalex-snapshot
Modeling solute-vacancy trapping at oversized solutes and its effect on radiation-induced segregation in Fe–Cr–Ni alloys
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2009.11.013openalex-snapshot
Transmission electron microscopy study on neutron irradiated pure iron and RPV model alloys
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2010.04.022openalex-snapshot
Atomistic properties of helium in hcp titanium: A first-principles study
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2010.05.016openalex-snapshot
Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2010.05.017openalex-snapshot
Comparison of empirical interatomic potentials for iron applied to radiation damage studies
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2010.05.018openalex-snapshot
Atomistic Kinetic Monte Carlo studies of microchemical evolutions driven by diffusion processes under irradiation
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2010.05.019openalex-snapshot
Modeling the long-term evolution of the primary damage in ferritic alloys using coarse-grained methods
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2010.06.003openalex-snapshot
Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2010.07.004openalex-snapshot
Isochronal annealing of electron-irradiated dilute Fe alloys modelled by an ab initio based AKMC method: Influence of solute–interstitial cluster properties
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2010.08.003openalex-snapshot
Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2010.11.053openalex-snapshot
Interaction of carbon with vacancy and self-interstitial atom clusters in α-iron studied using metallic–covalent interatomic potential
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2010.12.231openalex-snapshot
Ab-initio based modeling of diffusion in dilute bcc Fe–Ni and Fe–Cr alloys and implications for radiation induced segregation
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2010.12.294openalex-snapshot
Theoretical study on segregation of Cu, Mo and W impurities and stability of impurity–vacancy pairs in bcc Fe
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2011.02.051openalex-snapshot
Structure, energetics and thermodynamics of copper–vacancy clusters in bcc-Fe: An atomistic study
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2011.03.031openalex-snapshot
Stability and migration property of helium and self defects in vanadium and V–4Cr–4Ti alloy by first-principles
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2011.05.008openalex-snapshot
Neutron irradiation hardening and microstructure changes in Fe–Mn binary alloys
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2011.08.037openalex-snapshot
Interaction of 〈100〉 loops with Carbon atoms and 〈100〉 dislocations in BCC Fe: An atomistic study
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2011.09.002openalex-snapshot
Vacancy–solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2012.01.020openalex-snapshot
Cascade annealing simulations of bcc iron using object kinetic Monte Carlo
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2012.06.020openalex-snapshot
Mobility and stability of large vacancy and vacancy–copper clusters in iron: An atomistic kinetic Monte Carlo study
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2013.03.051openalex-snapshot
First-principles thermodynamic calculations of diffusion characteristics of impurities in γ-iron
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2013.04.081openalex-snapshot
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
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2013.05.030openalex-snapshot
Study of multivacancies in alpha Fe
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2013.05.054openalex-snapshot
Spin-lattice dynamics study of vacancy formation and migration in ferromagnetic BCC iron
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2013.08.032openalex-snapshot
Stability and migration of vacancy in V–4Cr–4Ti alloy: Effects of Al, Si, Y trace elements
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2013.10.054openalex-snapshot
The segregation behavior of manganese and silicon at the coherent interfaces of copper precipitates in ferritic steels
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2014.03.031openalex-snapshot
Interaction of carbon–vacancy complex with minor alloying elements of ferritic steels
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2015.01.059openalex-snapshot
Displacement cascades and defect annealing in tungsten, Part III: The sensitivity of cascade annealing in tungsten to the values of kinetic parameters
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2015.03.025openalex-snapshot
Anomalous bias factors of dislocations in bcc iron
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2015.12.005openalex-snapshot
Quantum statistics in the spin-lattice dynamics simulation of formation and migration of mono-vacancy in BCC iron
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2016.11.001openalex-snapshot
On the analysis of stage I in the resistivity recovery of electron irradiated iron
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2017.04.031openalex-snapshot
First-principles study of noble gas stability in ThO 2
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2017.05.022openalex-snapshot
First-principles study of noble gas atoms in bcc Fe
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2017.10.038openalex-snapshot
Chromium-vacancy clusters in dilute bcc Fe-Cr alloys: An ab initio study
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2017.12.022openalex-snapshot
A DFT study of the stability of SIAs and small SIA clusters in the vicinity of solute atoms in Fe
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2018.04.018openalex-snapshot
The effect of Mn/Ni on thermodynamic properties of critical nucleus in Fe-Cu-Mn (Ni) ternary alloys
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2020.152141openalex-snapshot
Interatomic potentials for irradiation-induced defects in iron
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2022.154038openalex-snapshot
Cu precipitation in electron-irradiated iron alloys for spent-fuel canisters
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2022.154160openalex-snapshot
Interactions of alloying Cr/Ti with substitutional solutes and self-interstitial atoms in vanadium
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2023.154531openalex-snapshot
The role of Cr, P, and N solutes on the irradiated microstructure of bcc Fe
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2023.154633openalex-snapshot
Dependence of simulated radiation damage on crystal structure and atomic misfit in metals
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2023.154715openalex-snapshot
Precipitation of Cr-rich clusters in Fe-Cr alloys: Effects of irradiation from first principles modeling and experimental observations
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2024.154998openalex-snapshot
Dose and compositional dependence of irradiation-induced property change in FeCr
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2024.155263openalex-snapshot
Effects of thermal ageing and ion irradiation on intergranular P segregation in low alloy steel welds
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2024.155592openalex-snapshot
Investigation of the anti-corrosion behavior of Fe-Cr oxide layer in LBE: A first-principles study
inferred← citeshttps://doi.org/10.1016/j.jre.2026.09.030openalex-snapshot
Atomic-scale study of effect of cerium on Cu-rich phase structure and hydrogen embrittlement resistance of low-alloy high-strength steel
inferred← citeshttps://doi.org/10.1016/j.matdes.2025.115175openalex-snapshot
Irradiation effects on the elastic properties of tungsten: Impact of dispersed He, vacancy, and transmutation solutes
inferred← citeshttps://doi.org/10.1016/j.msea.2005.10.075openalex-snapshot
Multi-scale modelling of defect behavior in bcc transition metals and iron alloys for future fusion power plants
inferred← citeshttps://doi.org/10.1016/j.msea.2007.10.068openalex-snapshot
Simulation of competitive Cu precipitation in steel during non-isothermal aging
inferred← citeshttps://doi.org/10.1016/j.mtla.2023.101953openalex-snapshot
Anisotropic diffusion in symmetric tilt grain boundaries in bcc iron: A DFT study
inferred← citeshttps://doi.org/10.1016/j.nimb.2004.10.028openalex-snapshot
Stability and mobility of self-interstitials and small interstitial clusters in α-iron: ab initio and empirical potential calculations
inferred← citeshttps://doi.org/10.1016/j.nimb.2004.10.032openalex-snapshot
Relation between thermal expansion and interstitial formation energy in pure Fe and Cr
inferred← citeshttps://doi.org/10.1016/j.nimb.2004.10.035openalex-snapshot
Ab initio calculations of vacancy interactions with solute atoms in bcc Fe
inferred← citeshttps://doi.org/10.1016/j.nimb.2006.11.033openalex-snapshot
Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe–CuNiMnSi alloys
inferred← citeshttps://doi.org/10.1016/j.nimb.2006.11.050openalex-snapshot
An analytic n-body potential for bcc Iron
inferred← citeshttps://doi.org/10.1016/j.nimb.2006.11.063openalex-snapshot
Simulation of thermal ageing and radiation damage in Fe–Cr
inferred← citeshttps://doi.org/10.1016/j.nimb.2008.07.017openalex-snapshot
Interaction of displacement cascade with helium bubbles in α-iron: Computer simulation
inferred← citeshttps://doi.org/10.1016/j.nimb.2009.06.110openalex-snapshot
Vibrational contributions to the stability of point defects in bcc iron: A first-principles study
inferred← citeshttps://doi.org/10.1016/j.nimb.2009.06.123openalex-snapshot
Modelling radiation effects using the ab-initio based tungsten and vanadium potentials
inferred← citeshttps://doi.org/10.1016/j.nimb.2012.11.073openalex-snapshot
Fe self-diffusion and Cu and Ni diffusion in bulk and grain boundary of Fe: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.nimb.2017.12.028openalex-snapshot
Effects of helium concentration and radiation temperature on interaction of helium atoms with displacement cascades in bcc iron
inferred← citeshttps://doi.org/10.1016/j.nimb.2018.04.038openalex-snapshot
Study of self-ion irradiated nanostructured ferritic alloy (NFA) and silicon carbide-nanostructured ferritic alloy (SiC-NFA) cladding materials
inferred← citeshttps://doi.org/10.1016/j.nimb.2019.05.081openalex-snapshot
Insight into void formation near grain boundary from phase-field simulations
inferred← citeshttps://doi.org/10.1016/j.nimb.2021.06.019openalex-snapshot
The formation and dissociation energy of vacancies in cementite: A first-principles study
inferred← citeshttps://doi.org/10.1016/j.nimb.2025.165627openalex-snapshot
Ab initio modeling of vacancies and interstitials elements at Σ 3(11-1) symmetric tilt grain boundaries in α-Fe
inferred← citeshttps://doi.org/10.1016/j.nme.2021.101069openalex-snapshot
Physical mechanisms and parameters for models of microstructure evolution under irradiation in Fe alloys – Part I: Pure Fe
inferred← citeshttps://doi.org/10.1016/j.nme.2026.102211openalex-snapshot
Phase-Dependent Magneto-Elastic Responses of iron allotropes under extreme multiaxial Stress: Fundamental Insights for extreme environment Applications
inferred← citeshttps://doi.org/10.1016/j.physb.2004.01.004openalex-snapshot
Electronic and optical properties of ZnIn2Te4
inferred← citeshttps://doi.org/10.1016/j.physb.2011.12.092openalex-snapshot
Issues in the ab-initio assessment of hcp transition metals self-diffusion
inferred← citeshttps://doi.org/10.1016/j.physb.2013.02.033openalex-snapshot
Interactions of foreign interstitial and substitutional atoms in bcc iron from ab initio calculations
inferred← citeshttps://doi.org/10.1016/j.physleta.2005.01.041openalex-snapshot
Ab initio investigation of the surface properties of Cu(111) and Li diffusion in Cu thin film
inferred← citeshttps://doi.org/10.1016/j.pmatsci.2006.10.011openalex-snapshot
Million-atom molecular dynamics simulations of magnetic iron
inferred← citeshttps://doi.org/10.1016/j.pnsc.2017.06.005openalex-snapshot
Precipitation kinetics in binary Fe–Cu and ternary Fe–Cu–Ni alloys via kMC method
inferred← citeshttps://doi.org/10.1016/j.rinp.2024.107590openalex-snapshot
Hydrogen diffusion in BCC-Fe: DFT study of tensorial stress effects and interactions with point defects
inferred← citeshttps://doi.org/10.1016/j.scriptamat.2013.05.039openalex-snapshot
Influence of supersaturated carbon on the diffusion of Ni in ferrite determined by atom probe tomography
inferred← citeshttps://doi.org/10.1016/j.scriptamat.2013.08.001openalex-snapshot
Vacancy–carbon complexes in bcc iron: Correlation between carbon content, vacancy concentration and diffusion coefficient
inferred← citeshttps://doi.org/10.1016/j.scriptamat.2014.04.003openalex-snapshot
Carbon–vacancy interaction controls lattice damage recovery in iron
inferred← citeshttps://doi.org/10.1016/j.scriptamat.2015.01.016openalex-snapshot
Effect of Ni and Mn on the formation of Cu precipitates in α-Fe
inferred← citeshttps://doi.org/10.1016/j.scriptamat.2017.03.008openalex-snapshot
Evolution of nanoscale interstitial dislocation loops under coupling effect of stress and temperature
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