Contribution of first-principles energetics to the Ca–Mg thermodynamic modeling

Modified embedded-atom method interatomic potentials for Mg–X (X=Y, Sn, Ca) binary systems

“…Enthalpy of formation of (a) Mg-Y, (b) Mg-Sn and (c) Mg-Ca binary compounds according to the present 2NN MEAM potential, in comparison with experimental data[45,46,48] and other calculations[20,[50][51][52][53][54][55][56][57]. meaningful only in the Mg-rich region.…”

“…Fig. 2 shows the calculated enthalpy of mixing of the liquid and the hcp solid solution phases in comparison with CALPHAD assessments [50][51][52][53][54][55][56]. It should be mentioned here that the maximum solubility of Ca in hcp Mg is lower ( o1.0 at%) than those of the other alloying elements considered (43.0 at%); the CALPHAD assessment and also the 2NN MEAM values are (L1 2 ) 3.39…”

“…Table 4 and Fig. 1 show the calculated enthalpy of formation of stable compounds and various hypothetical metastable (or unstable) compounds of well-known simple structures, in comparison with experiments and other calculations [20,[45][46][47][48][49][50][51][52][53][54][55][56][57][58][59], for each binary system. The calculated enthalpy of formation values for stable compounds (C14-Mg 2 Ca, C1-Mg 2 Sn, A12-Mg 24 Y 5 , C14-Mg 2 Y and B2-MgY) are atom E i f (eV), surface energy γ suf (mJ m À 2 ), stacking fault energy γ sf (mJ m À 2 ), thermal expansion coefficient ε (10 À 6 K À 1 ), specific heat C p (J gram-atom À 1 K À 1 ), melting point T m (K), heat of fusion ΔH m (kJ gram-atom À 1 ) and fractional volume change on melting ΔV m /V solid (%).…”

“…Enthalpy of mixing for liquid and hcp solutions of (a, b) Mg-Y, (c, d) Mg-Sn and (e, f) Mg-Ca binary systems according to the present 2NN MEAM potential, in comparison with CALPHAD calculations[50][51][52][53][54][55][56].…”

Phase equilibria, thermodynamics and solidification microstructures of Mg–Sn–Ca alloys, Part 1: Experimental investigation and thermodynamic modeling of the ternary Mg–Sn–Ca system

“…[14,15]. The MgeCa system exhibits a simple phase diagram consisting of the five phases, liquid, hcp-(Mg), fcc-aCa, bcc-bCa, and Mg 2 Ca.…”