“…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 …”
Section: Resultsmentioning
confidence: 99%
“…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).…”
Alloying elements
can pronouncedly change the mechanical properties
of intermetallic compounds. However, the effect mechanism of this
in Mg2Si alloys is not clear yet. In this paper, systematic
first-principles calculations were performed to investigate the effect
of alloying elements on the ductility of Mg–Si alloys. It was
found that some alloying elements such as In, Cu, Pd, etc. could improve
the ductility of Mg2Si alloys. Moreover, the interatomic
bonding mechanisms were analyzed through the electron localization
functional. Simultaneously, the machine-learning method was employed
to help identify the most important features associated with the toughening
mechanisms. It shows that the ground state atomic volume (V
GS) is strongly related to the stacking fault
energy (γus) of Mg2Si alloys. Interestingly,
the alloying elements with appropriate V
GS and higher Allred–Rochow electronegativity (En) would reduce
the γus in the Mg–Si–X system and yield a better ductility. This work demonstrates how
a fundamental theoretical understanding at the atomic and electronic
levels can rationalize the mechanical properties of Mg2Si alloys at a macroscopic scale.
“…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 …”
Section: Resultsmentioning
confidence: 99%
“…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).…”
Alloying elements
can pronouncedly change the mechanical properties
of intermetallic compounds. However, the effect mechanism of this
in Mg2Si alloys is not clear yet. In this paper, systematic
first-principles calculations were performed to investigate the effect
of alloying elements on the ductility of Mg–Si alloys. It was
found that some alloying elements such as In, Cu, Pd, etc. could improve
the ductility of Mg2Si alloys. Moreover, the interatomic
bonding mechanisms were analyzed through the electron localization
functional. Simultaneously, the machine-learning method was employed
to help identify the most important features associated with the toughening
mechanisms. It shows that the ground state atomic volume (V
GS) is strongly related to the stacking fault
energy (γus) of Mg2Si alloys. Interestingly,
the alloying elements with appropriate V
GS and higher Allred–Rochow electronegativity (En) would reduce
the γus in the Mg–Si–X system and yield a better ductility. This work demonstrates how
a fundamental theoretical understanding at the atomic and electronic
levels can rationalize the mechanical properties of Mg2Si alloys at a macroscopic scale.
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