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Combining DFT and CALPHAD for the development of on-lattice interaction models: The case of Fe-Ni system

https://doi.org/10.1103/physrevmaterials.4.113801

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Phase Transformations in Materials

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Handbook of Mechanics of Materials

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Order-discharge transition in Ni3Fe alloy

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The Fe-Ni (iron-nickel) system

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Magnetic contributions to the thermodynamic functions of alloys and the phase equilibria of Fe-Ni system below 1200 K

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A revision of the Fe-Ni phase diagram at low temperatures (<400 °C)

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Ordering in the Fe−Ni system under electron irradiation

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Determination of the Fe−Ni phase diagram below 400°C

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Phase diagram of the order-disorder transition in Ni3Fe

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Ordering in face-centered cubic binary crystals confined to nearest-neighbour interactions—Monte Carlo calculations

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Electron irradiation effects on iron-nickel invar alloys

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Monte Carlo simulations of an fcc NicFe1−c alloy with vector magnetic freedom

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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Phase stability in the Fe–Ni system: Investigation by first-principles calculations and atomistic simulations

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Magnetic phase diagram of the Fe–Ni system

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Atomistic simulations of the decomposition kinetics in Fe–Cr alloys: Influence of magnetism

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A hierarchical microstructure due to chemical ordering in the bcc lattice: Early stages of formation in a ferritic Fe–Al–Cr–Ni–Ti alloy

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Modeling radiation induced segregation in iron–chromium alloys

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First-principles calculation of L10 -disorder phase equilibria for Fe–Ni system

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Experimental determination and thermodynamic evaluation of low-temperature phase equilibria in the Fe–Ni binary system

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Critical evaluation of the Fe–Ni, Fe–Ti and Fe–Ni–Ti alloy systems

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The Fe–Ni system: Thermodynamic modelling assisted by atomistic calculations

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Monte Carlo investigation of the correlation between magnetic and chemical ordering in NiFe alloys

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Atomic density function modeling of microstructure evolution in Ni3−xFex alloys

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Solute interaction with point defects in α Fe during thermal ageing: A combined ab initio and atomic kinetic Monte Carlo approach

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

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Atomistic modeling of α’ precipitation in Fe-Cr alloys under charged particles and neutron irradiations: Effects of ballistic mixing and sink densities

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Ordering and phase separation in Ni–Cr–Al: Monte Carlo simulations vs three-dimensional atom probe

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Phase Equilibria, Phase Diagrams and Phase Transformations

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Magnetic and thermodynamic properties of face-centered cubic Fe–Ni alloys

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PHASE DIAGRAM OF THE ORDER-DISORDER TRANSITION IN Ni3Fe

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Une nouvelle transition ordre-désordre dans Fe-Ni (50-50 )

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Chemical and magnetic interactions in FCC Fe-Ni alloys using the cluster variation method

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Magnetic and compositional order in nickel-rich NicFe1-calloys

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Tight-binding modelling of ferromagnetic metals and alloys

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An Approximate Theory of Order in Alloys

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Special points for Brillouin-zone integrations

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High-precision sampling for Brillouin-zone integration in metals

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Ab initio molecular dynamics for liquid metals

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Projector augmented-wave method

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Simultaneous magnetic and chemical order-disorder phenomena in Fe3 Ni, FeNi, and FeNi3

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

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Cu-precipitation kinetics in α−Fe from atomistic simulations: Vacancy-trapping effects and Cu-cluster mobility

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Simple concentration-dependent pair interaction model for large-scale simulations of Fe-Cr alloys

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Decomposition kinetics of Fe-Cr solid solutions during thermal aging

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Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys

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Special quasirandom structures

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Ground-state properties and lattice-vibration effects of disordered Fe-Ni systems for phase stability predictions

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Simulations of Decomposition Kinetics of Fe-Cr Solid Solutions during Thermal Aging

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Thermodynamics of f.c.c.-Ni–Fe Alloys in a Static Applied Magnetic Field

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Thermodynamic stability of β -phases in Zr-Nb alloys

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Calorimetric Studies of Phase Transformations in Fe–Ni Alloys

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Reference state and phase constraints in CALPHAD-to-atomistic mapping of short-range order in metastable β-Ti alloys

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Assessment of Process Modeling Tools for Determining Variability in Additively Manufactured Parts

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