Research Article

Effects of Single Doping and Composite Doping of Yttrium and Antimony on the Structural, Thermodynamic, Mechanical, and Electronic Properties of Mg2Si by First Principles

Table 2

The process of Y and Sb doping of Mg2Si.

ReactantsProducts

Mg8Si4Y(a) Mg7Si4YMg
Mg8Si4Y(b) Mg8Si3YSi
Mg8Si4Y(c) Mg8Si4Y
Mg8Si4Sb(d) Mg7Si4SbMg
Mg8Si4Sb(e) Mg8Si3SbSi
Mg8Si4Sb(f) Mg8Si4Sb
Mg8Si4YSb(g) Mg6Si4YSbMgMg
Mg8Si4YSb(h) Mg7Si3YSbMgSi
Mg8Si4YSb(i) Mg7Si4YSbMg
Mg8Si4YSb(j) Mg8Si2YSbSiSi
Mg8Si4YSb(k) Mg7Si3YSbMgSi
Mg8Si4YSb(l) Mg8Si3YSbSi
Mg8Si4YSb(m) Mg8Si4YSb
Mg8Si4YSb(n) Mg7Si4YSbMg
Mg8Si4YSb(o) Mg8Si3YSbSi