Lattice stability of Ca, Sr and Yb disilicides

Vapor pressures and thermodynamic properties of strontium silicides

“…Very recent theoretical calculations performed by the better approximation DFT PAW-GGA (Density Functional Theory Projector Augmented Waves-Generalized Gradient Approximation) confirmed substantially the values of Ref. [2] and furnished D f H 8 m;0 values for all the strontium silicide phases (K37.6, K40.2, K46.7, K35.8 and K35.7 kJ/mol atoms, respectively, for Sr 2 Si, Sr 5 Si 3 , SrSi, a-and b-SrSi 2 ) [14] in even closer agreement with our results. It should be also noted that the enthalpies of formation obtained in the present work are Table 3 Enthalpies consistent with the integral heats of mixing measured calorimetrically for the liquid Sr-Si alloys [15].…”

Lattice stability of intermediate phases of the Sr–Si system

“…These interesting physical properties arise from the peculiar AEM-Si chemical bond in the solid state that is qualitatively predicted to be mainly ionic. Moreover, as pointed out for the Ca and Sr disilicides by several authors [12][13][14], the occurrence of a negatively charged covalently bonded Si-Si network led to the formation of Zintl phases [15,12,13].…”

“…The thermodynamic stability at high temperature of the strontium silicides has been recently investigated by Balducci et al [17] reported by Imai et al [18][19][20], Becker et al [21] and Brutti et al [14]. Imai et al studied the electronic structures of the Sr 2 Si, SrSi and SrSi 2 standard pressure phases by DFT calculations using generalized gradient approximation (GGA), also investigating the lattice stability of the disilicide phase.…”

“…Becker et al studied the structural and electronic properties of compounds crystallizing in a TlI-or CrB-type lattices, including the Sr 2 Si phase by DFT-GGA calculations over a wide pressure range. In previous work [14] we studied in detail the lattice stability and the electronic structure of the SrSi 2 phase, in comparison with the CaSi 2 compound, by DFT-GGA calculations.…”

Thermodynamic properties of barium silicides from vapor pressure measurements and density functional calculations

“…In recent years, a number of theoretical papers were also published reporting the energetic and electronic structure properties of alkaline earth silicides [16][17][18][19][20][21][22][23] based on the density functional theory (DFT) approach. Among Ba-Si compounds, only the phases BaSi [11,20,23] and BaSi 2 [11,[17][18][19][20]24,25] were subject to computational investigation.…”