Phase stability of magnesium-rare earth binary systems from first-principles calculations

Essential Magnesium Alloys Binary Phase Diagrams and Their Thermochemical Data

“…Recently, Kang et al [171] assessed all the previous optimizations and reoptimized this system using Modified quasichemical model. They [171] also employed first principle calculations to predict the heat of formation of the intermetallic compounds which are in fair agreement with the reported values by Tao et al [162]. The crystallographic information of the intermetallic compounds is listed in Table 26.…”

“…Also, Y has a high melting point compared to Mg and this leads to the sublimation of Mg during fusion of the metals [67]. The first principle calculation by Zhang et al [71] and Tao et al [162] for all the intermetallic compounds in the Mg-Y system showed similar enthalpy of formation values as those of Smith et al [65].…”

“…Pahlman and Smith [169] studied the thermodynamics of the compound's formation in the Ce-Mg binary system in the temperature range of 650 K to 930 K. Pahlman and Smith [169] measured the vapour pressure of pure Mg over Ce-Mg alloys using the knudsen effusion method [151]. From the free energy function (Δ ∘ = 7.98-9.04 × 10 −3 T kJ ⋅ mol −1 ), they [169] concluded that CeMg 2 should decompose eutectoidally at 875 K. They also reported the eutectoidal decomposition of -Ce solid solution at 783 K. Experimental measurement of the heat of formation of the intermetallic compounds was carried out by Nagarajan and Sommer [170], Biltz and Pieper [168] and Pahlman and Smith [169], while first principle calculations to determine the same for the compounds were performed by Tao et al [162].…”

High-pressure elasticity and lattice dynamics of Mg2La from first principles

“…It was reported that the alloying abilities of MgLa, Mg 2 La, and Mg 3 La should be much stronger than the other known Mg-La systems such as Mg 17 La 2 and Mg 12 La [15]. The recent works focus particularly on the formation enthalpies, zero pressure electronic and elastic properties [15][16][17][18] as well as high temperature thermodynamic properties of these systems [11]. In the work of Wróbel et al [11], the phonon dispersion spectra have been computed for several Mg-La binary systems.…”

On the prismatic precipitate plates in Mg–Ca–In alloys

“…The generalized gradient approximation of the Perdew-Burke-Ernzerhof form was used to describe electron exchange and correlation [22], while the core and valence electronic interactions were modelled using projector augmented wave potentials [23]. The calculations have 90 been increasingly applied in recent years to compute the thermal stability of precipitate phases in Mg alloys [24][25][26][27][28][29]. Here, we used a plane wave kinetic energy cut-off of 520 eV.…”