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

Effect of Alloying Elements on the Stacking Fault Energy and Ductility in Mg2Si Intermetallic Compounds

“…To figure out possible factors that may contribute to the variations of SFE in Mg–Si– X alloying systems, we discuss here how we chose the relevant features that form the input to the ML model. A physical understanding of what kind of features affect SFE has been the basis to intuitively screen the alloying elements of alloys and has been widely discussed in literature studies. ,, Generally, alloying elements will affect the SFE of alloys as a result of two mechanisms, which are the size effect and the electronic effect …”

“…A physical understanding of what kind of features affect SFE has been the basis to intuitively screen the alloying elements of alloys and has been widely discussed in literature studies. 26,29,30 Generally, alloying elements will affect the SFE of alloys as a result of two mechanisms, which are the size effect and the electronic effect. 26 Several criteria are proposed to describe SFE in Mg−Si−X systems based on the accumulated energy ionization (E ia ), the Allred−Rochow electronegativity (En), the first ionization energy (E i1 ), the atomic number (A num ), the covalent radius (R cov ), 31 Clementi's effective nuclear charge (Z cle ), the valence electron concentration (VEC), Zunger's pseudopotential radii (R dor ), Brewer's cohesive energy (E c ), 32 the number of unfilled valence orbitals (N val ), the energy per atom of the T = 0 K ground state (E GS ), the ground state atomic volume (V GS ), 33 and the valence (val).…”