First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17

Computational modeling of effects of alloying elements on elastic coefficients

“…(8) and (9), respectively, evaluated from first-principles calculations in Ref. [35]. in both alloys are well in line with the experimental isentropic ones at low temperatures, indicating the potentially small corrections between isothermal and isentropic shear moduli at low temperatures.…”

“…In the Mg-Al system, the Al 12 Mg 17 intermetallic compound is in equilibrium with the hcp solid solution phase [34]. Zhang et al [35] recently predicted the elastic coefficients of pure hcp-Mg and Al 12 Mg 17 as a function of temperature. The results from first-principles calculations [33,35] are used to evaluate model parameters based on Eqs.…”

“…Zhang et al [35] recently predicted the elastic coefficients of pure hcp-Mg and Al 12 Mg 17 as a function of temperature. The results from first-principles calculations [33,35] are used to evaluate model parameters based on Eqs. (8) and (9) as shown in Table 1 for a-hcp of pure Mg and Table 2 for c-Al 12 Mg 17 with the coefficient of determination (R 2 ) between 0.95 and 1 (also true for parameters in all other tables).…”

The Effectiveness of Al-Si Coatings for Preventing Interfacial Reaction in Al-Mg Dissimilar Metal Welding

“…Similar to in the baseline sample, the (upper) IMC sublayer adjacent to the Mg sheet was indexed to be the c-Al 12 Mg 17 binary Al-Mg phase and that next to the Al substrate the b-Al 3 Mg 2 phase. However, EBSD phase identification of the irregular-shaped particles in the lower sublayer was inconclusive as they were indexed to be either Mg 2 Si or Si (Figure 3 [723 (450)] [20] 22.1 to 23.4 [29] 3.5 [10] 60 [10] 50 [31] Al 12 Mg 17 2.09 [32] [710 (437)] [20] 23.9 [33] 3.3 [10] 2.5 [34] 78 [33] 70 [10,35] Mg 2 Si 1.99 9 10…”

“…For example, Mg 2 Si has previously been synthesized as a reinforcing phase in metal matrix composites. [28] Compared to the binary Al-Mg IMCs normally produced in welding, Mg 2 Si also exhibits overall better physical properties including a higher melting point and greater elastic moduli [29][30][31][32][33][34][35][36][37][38][39][40][41] (Table II), which reflects stronger interatomic bonding between Mg and Si relative to Al and Mg. The substitution of Mg 2 Si for Al 3 Mg 2 and Al 12 Mg 17 may therefore also be expected to improve the poor resistance to crack propagation through the IMC interfacial layer seen in Al-Mg dissimilar welds.…”