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A thermodynamic description of the Sn-Ta system was developed using the CALPHAD (CALculation of PHAse Diagram) approach in combination with first-principles calculations. A positive enthalpy of mixing of the body centered cubic phase was predicted, using special quasirandom structures (SQS), indicating the tendency to form a miscibility gap. The finite temperature thermodynamic properties of Ta3Sn...
The thermodynamic CALPHAD description of the Al–Pt system is remodeled. The four sub-lattice (4SL) model for the ordered/disordered fcc and bcc phases is adopted resulting in improved agreement with experiment and first-principles information compared to previous descriptions. First-principles calculations are performed and the results are used in addition to available experimental data as input for...
The phase relations and thermodynamic properties of the Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary alloys are investigated using first principles calculations based on DFT (density functional theory). Their thermodynamic descriptions are developed by means of the CALPHAD (calculations of phase diagrams) method using experimental and computational data from the present work and the literature. Emphasis is...
Titanium alloys are highly sought after due to their excellent mechanical properties. One of the most commonly used Ti alloys is Ti–6Al–4V, which contains 6%Al and 4%V by weight. Despite the popularity of this alloy, no thermodynamic description of the ternary Al–Ti–V system has been published in the open literature. In this work an assessment procedure of the ternary Al–Ti–V system was initiated...
The aluminum–iron–oxygen (Al–Fe–O) system is an important subsystem within several material classes, especially when considering oxidation of high-performance structural materials or deoxidation of steels during steelmaking. Despite its industrial importance as well as the large amount of experimental information available in literature, no complete phase diagram has been reported for this system...
A thermodynamic description of the Nb–Re binary system is developed by means of the CALPHAD method using present first-principles calculations based on density functional theory and experimental data in the literature. In addition to terminal solution phases, there are two intermetallic phases in the system, sigma (σ) and chi (χ), all modeled with sublattice models. Special quasirandom structures...
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