Thermodynamic and mechanical properties of lanthanum–magnesium phases from density functional theory

Microscopic partition of pressure and elastic constants in CdTe polymorphs

“…The discrepancy between our results and those experimentally obtained is not higher than 20% for c 11 and c 12 , whereas it is about 10% for c 44 . In lanthanum-magnesium phases, a comprehensive study comparing standard functionals with a critical analysis of their performance under static and temperature conditions show that the calculated compone- nents of the elasticity tensor are not systematically affected by the type of functional when comparing with the corresponding experimental values [35].…”

“…To complete this discussion, we should point out that (high) temperature could play an important role in the evaluation of these phase boundaries. The quasiharmonic approximation constitutes the computational strategy to follow as illustrated by Wrobel et al [35] or…”

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

“…The thermodynamic properties of several Mg-La binary alloy systems have been reported in a very recent comprehensive study using DFT scheme with GGA functionals [11]. There is a substantial progress in the high-temperature forming of Mg vehicle closure components [12].…”

“…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.…”

“…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. However, the studies on mechanical properties and pressure-dependent elastic stiffness of these compounds are very rare.…”