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The Al−Fe−Nb system was critically assessed by means of the CALPHAD technique. The solution phases (liquid, face-centered cubic and body-centered cubic) were modeled with the Redlich–Kister equation. The thermodynamic models of compounds Al13Fe4, Al2Fe and Al5Fe2 in the Al–Fe system and Al3Nb and AlNb3 in the Al–Nb system kept consistent with ones in the corresponding binary systems. The Fe2Nb and...
Based on first-principles calculations in terms of the 16-atom special quasirandom structures (SQSs), enthalpy of mixing at 0K as well as thermodynamic properties, including Gibbs energy of mixing, enthalpy of mixing, and entropy of mixing (ΔG, ΔH, ΔS), have been investigated for the binary solid solutions in the Al–Cu–Mg system. The targeted binary solid solutions include fcc, bcc, hcp phases in...
The Gd–Pb system was critically modeled by means of the CALPHAD technique on the basis of experimental data in the literature. Given the asymmetric shape of the liquidus in the Gd–Pb phase diagram, the associate model for the liquid phase was tested and compared with the substitutional solution model. The results of the optimization show that a better agreement with the available experimental data...
The thermodynamic optimization of the Fe–Ti–V system was carried out using the CALPHAD technique. The solution phases (liquid, bcc, fcc and hcp) were modeled as substitutional solution. The compound Fe 2 Ti with C14 structure had a solubility of 34at% V at 1273K and was described as (Fe,Ti,V) 2 (Fe,Ti,V) by a two-sublattice model in the Fe–Ti–V system. The compound FeTi with B2 crystal...
Based on first-principles calculations within the projector augmented wave method, the elastic, phonon and thermodynamic properties of the Mg–Ga compounds have been investigated. The targeted compounds include the stable phases: Mg 5 Ga 2 , Mg 2 Ga, MgGa, O- MgGa 2 (orthorhombic), Mg 2 Ga 5 and metastable phase: H- MgGa 2 (hexagonal). Utilizing...
The thermodynamic reassessment of the Al–Mo–Si system was performed using the CALPHAD technique. The solution phases (liquid, bcc, fcc and diamond) were modeled as a substitutional solution. The compounds AlMo 3 in the Al–Mo system and Mo 3 Si in the Mo–Si system had the same A15 crystal structure, and were treated as one phase and described by a two-sublattice model (Al,Mo,Si)(Al,Mo)...
The thermodynamic properties of the Pd–Ti system were optimized using the CALPHAD (CALculation of PHAse Diagram) technique. The solution phases, liquid, bcc, fcc and hcp, were described by the substitutional-solution model. Both compounds Pd 2 Ti and PdTi 2 with tetragonal MoSi 2 -type structure were treated as one phase with the formula (Pd,Ti) 2 (Pd,Ti) by a two-sublattice...
A systematic investigation concerned with the structure, elastic, and finite-temperature thermodynamic properties of Ni 3 P, Ni 12 P 5 , Ni 2 P, Ni 5 P 4 , NiP, cubic NiP 2 (C- NiP 2 ), monoclinic NiP 2 (M- NiP 2 ), and NiP 3 in the Ni–P system is carried out via first-principles calculations. The elastic stiffness...
The Ni–Zn system is reassessed using the CALPHAD approach. An order–disorder transition model is adopted to describe the intermetallic phase with an ordered bcc_B2 structure. A set of self-consistent thermodynamic parameters of the Ni–Zn system is obtained based on the available experimental information. The present modeling shows good agreement with the experimental data and predicts the thermodynamic...
The Er–Fe, Er–Sb and Er–Fe–Sb systems were optimized by means of the CALPHAD (CALculation of PHAse Diagram) technique. The solution phases, liquid, bcc, fcc, hcp and rhom, were described by the substitutional solution model. The binary compounds, Er 2 Fe 17 , Er 6 Fe 23 , ErFe 3 , ErFe 2 , Er 5 Sb 3 , αErSb, βErSb, ErSb 2 and...
The Al–Li–Zn system was critically assessed using the CALPHAD technique. The solution phases (liquid, bcc, fcc and hcp) were described by the substitutional solution model. The compounds Al 2 Li 3 and Al 4 Li 9 in the Al–Li system had homogeneity ranges of Zn and were treated as (Al,Zn) 2 Li 3 and (Al,Zn) 4 Li 9 in the Al–Li–Zn system,...
The Fe–Zr and Al–Fe–Zr systems were critically assessed by means of the CALPHAD technique. The solution phases, liquid, face-centered cubic, body-centered cubic and hexagonal close-packed, were described by the substitutional solution model. The compounds with homogeneity ranges, hex.- Fe 2 Zr, Fe 2 Zr, FeZr 2 and FeZr 3 in the Fe–Zr system, were described by the two-sublattice...
The phase equilibria and thermodynamic properties of the Cu–Pd system are optimized using the CALPHAD (CALculation of PHAse Diagram) technique. In the present work, the liquid and face-centered cubic (fcc) solution phases are modeled with the substitutional solution model. A two-sublattice model (Cu,Pd) 0.75 (Cu,Pd) 0.25 is applied to describe the ordered Cu 3 Pd phase, the...
Thermodynamic modeling and optimization of the Gd–Mg, Mg–Y, Gd–Y binary systems and the Gd–Mg–Y ternary system have been critically carried out by means of the CALPHAD (CALculation of PHAse Diagrams) technique. The solution phases (liquid, body-centered cubic, and hexagonal close-packed) are modeled with the Redlich–Kister equation. The Compound Energy Model has been used to describe the thermodynamic...
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