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

https://doi.org/10.2139/ssrn.7597002
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First-principles study of phase equilibrium in Ti–V, Ti–Nb, and Ti–Ta alloys
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First principles calculation of mixing enthalpy of β-Ti with transition elements
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The effect of lattice stability determination on the computational phase diagrams of intermetallic alloys
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General approach to phase stability and elastic properties of β-type Ti-alloys using electronic parameters
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Thermo-Calc & DICTRA, computational tools for materials science
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The free energy of mechanically unstable phases
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Quantifying short-range order using atom probe tomography
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First principles computation of composition dependent elastic constants of omega in titanium alloys: implications on mechanical behavior
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Equation of State Calculations by Fast Computing Machines
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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A review of the metastable omega phase in beta titanium alloys: the phase transformation mechanisms and its effect on mechanical properties
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Long-ranged interactions in bcc NbMoTaW high-entropy alloys
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Configurational thermodynamics of alloys from first principles: effective cluster interactions
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Biomedical titanium alloys with Young’s moduli close to that of cortical bone
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Short-Range Order and Long-Range Order Parameters
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An Approximate Theory of Order in Alloys
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Projector augmented-wave method
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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First-principles calculations for development of low elastic modulus Ti alloys
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Short-range order and precipitation in Fe-rich Fe-Cr alloys: Atomistic off-lattice Monte Carlo simulations
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Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium
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Generalized Gradient Approximation Made Simple
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Molybdenum-titanium phase diagram evaluated from ab initio calculations
inferredcites →https://doi.org/10.1103/physrevmaterials.4.113801openalex-snapshot
Combining DFT and CALPHAD for the development of on-lattice interaction models: The case of Fe-Ni system
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Multifunctional Alloys Obtained via a Dislocation-Free Plastic Deformation Mechanism
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Reconsidering short-range order in complex concentrated alloys
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Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties
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