First-principles Calculations of Strengthening Compounds in Magnesium Alloy: A General Review

First-principles study of coherent interfaces of Laves-phase MgZn2 and stability of thin MgZn2 layers in Mg-Zn alloys

“…First, the basic properties such as crystal structure parameters, thermodynamic stability, elastic constants and electronic structures of MgZn 2 have been well studied [10]. Specially, many works compare the elastic properties of to reveal the correlation of mechanical properties between the precipitation and matrix [11][12][13][14][15]. Second, to understand the effects of alloying elements on the microscopic structure, the effects of alloying elements and atomic vacancy on the stability of MgZn 2 and Mg 4 Zn 7 also attract the attention [16].…”

Magnesium alloys: a review of applications

“…In automotive applications, it shows better performance due to its stiffness, high vibrational absorption capacity and excellent cutting performance. [8][9][10][11][12][13][14][15][16][17][18] But in practical applications, while it is subjected to cyclic structural component usually affected by corrosion attack, this leads to corrosion fatigue failure under non-corrosive environments, while fatigue failure occurs at stress variations below the designed values. 19,20 But the fatigue strength of Mg alloys is very good in the air, it is almost satisfactory in industrial standards.…”

Co-based alloys design based on first-principles calculations: Influence of transition metal and rare-earth alloying element on stacking fault energy

“…properties 2 . SFE modeling or modification is important in developing and designing Co-based alloy, Ni-based alloy, Mg-based alloy, shape memory alloys and 3rd generation Advanced High Strength Steel (AHSS) 2,3,4,5,6 . Recent developments indicate that not only the absolute SFE or stable SFE ( sf) that determine the dominant deformation mechanism, but also the unstable SFE ( us) that represents the energy barrier to creating a stacking fault 3,5 .…”

“…Through the improvements and advances in computing techniques and supercomputer facilities, the numerous atomistic structural modeling can be calculated accurately. First-principles modeling techniques in the framework of density functional theory (DFT) is a quantum mechanical technique that measured the interaction between electrons then describe the electron behavior at the atomic scale 6 . This makes it capable of calculating a highly accurate SFE modeling, including unstable SFE, at the atomic scale without any experimental data 3,6 .…”

“…First-principles modeling techniques in the framework of density functional theory (DFT) is a quantum mechanical technique that measured the interaction between electrons then describe the electron behavior at the atomic scale 6 . This makes it capable of calculating a highly accurate SFE modeling, including unstable SFE, at the atomic scale without any experimental data 3,6 . With this paper, we want to demonstrate the role of first-principles calculations for making predictions to accelerate the design of Co-based alloys.…”