Link between structural and mechanical stability of fcc- and bcc-based ordered Mg–Li alloys

An alternative DFT-based model for calculating structural and elastic properties of random binary HCP, FCC and BCC alloys: Mg–Li system as test case

“…The superiority of BCC solid solution continues up to just below 60 at.% Li, after which the FCC becomes more stable until 90 at.% Li. The stability of FCC in this region, especially at extremely low temperatures, is in agreement with other predictions [50,51,64]. Furthermore, it was in this region that BCC to HCP martensitic transformation in LieMg alloys is reported [48,51].…”

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

“…The Cauchy pressures of the compounds are positive, which also indicate that both these compounds are ductile in nature. Since B is a weighted average of C 11 and C 12 and the condition for mechanical stability requires that C 12 be smaller than C 11 , we are then left with the result that B is required to be intermediate in value between C 11 and C 12 : C 12 < B < C 11 [65,66], as observed in this study. Table 2 The calculated elastic constants, C ij (GPa), Cauchy pressure, (C 12 -C 44 ) (GPa) and tetragonal shear modulus, C′ (GPa) for Nb 3 B at P = 0 GPa and T = 0 K.…”

Design of Mg alloys: The effects of Li concentration on the structure and elastic properties in the Mg-Li binary system by first principles calculations

“…[1,2] It exhibits many desirable qualities including good recyclability, castability, weldability, and high specific strength. [3,4,5,6] Additionally, Mg is among the lightest metallic structural materials with a low density of 1.74g/cm 3 . This, along with its natural abundance, makes Mg and its alloys very attractive to industries, especially the aerospace and automobile industries where its application could minimize the environmental impact of their products.…”