Electron localization morphology of the stacking faults in Mg: A first-principles study

Effects of Alloying Elements on Stacking Fault Energies and Electronic Structures of Binary Mg Alloys: A First-Principles Study

“…[16][17][18][19] For example, first-principles calculations based on density functional theory [20] indicate correlations between the elastic properties of Al, its bonding electrons, and the electrostatic potential distributions through the deformation electron density, [16] ρ, defined as the difference between the total electron density (ρ total ) and the electron density associated with unbounded atoms (ρ IAM ). In a previous work, [21] we found that the number of atomic layers affected by the presence of the stacking fault increases in the order of I1, I2, and EF in accordance with their stacking fault energies. Additionally, quantitative evaluations of charge density reveal that the redistribution range of deformation electron density along the [0001] direction is closely related to stacking fault energy.…”

“…[44] In our previous study, isosurfaces of the deformation electron density (corresponding to ρ max ) of I1, I2, and EF in pure Mg were used to study the effects of stacking faults and alloying elements on the bond structure. [21] It was observed that the shape of the ρ max isosurface in fault planes is different from that in non-fault planes, and the number of atomic layers with altered electron density depends on the structure of stacking faults, i.e. 1, 2, and 3 for I1, I2, and EF, respectively.…”

Solid-Solution Hardening in Mg-Gd-TM (TM = Ag, Zn, and Zr) Alloys: An Integrated Density Functional Theory and Electron Work Function Study

“…[37][38][39][40] In the current work, the effects of solute atoms (TM = Ag, Zn, and Zr) on the hardness of the age-strengthened Mg-Gd-based alloys are studied via an integrated density functional theory and EWF approach. The 10H LPSOs in Mg-10Gd (wt.%) and Mg-10Gd-TM (TM = Zn and Zr) are selected as model systems.…”

“…LPSO precipitate phases in Mg have a local hexagonal close-packed (hcp)-fcc-type transformation, i.e., the ABC-type stacking sequence of fcc fault layers in the hcp lattice, 11,13,38 which can be studied in terms of bonding charge density (Dq, also known as the deformation electron density). [37][38][39][40] In the current work, the effects of solute atoms (TM = Ag, Zn, and Zr) on the hardness of the age-strengthened Mg-Gd-based alloys are studied via an integrated density functional theory and EWF approach.…”

Solid Solution Hardening in Mg-Gd-TM (TM=Ag, Zn and Zr) Alloys: An Integrated Density Functional Theory and Electron Work Function Study

“…The obtained EWFs of these Mg alloys match well with previous experimental and theoretical results. Moreover, the variation of EWF in the ternary Mg-Gd-TM alloys is attributed to the structure contribution (i.e., the formation of FCC-type fault layers) and the chemical effect of solute atoms (i.e., electron redistributions characterized by bonding charge density -Δρ [3][4][5]). …”