The structural stability, mechanical properties, and Debye temperature of alloying elements X (X = Sc, Ti, Co, Cu, Zn, Zr, Nb, and Mo) doped Al
3Li were systematically investigated by first-principles methods. A negative enthalpy of formation Δ
Hf is predicted
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The structural stability, mechanical properties, and Debye temperature of alloying elements X (X = Sc, Ti, Co, Cu, Zn, Zr, Nb, and Mo) doped Al
3Li were systematically investigated by first-principles methods. A negative enthalpy of formation Δ
Hf is predicted for all Al
3Li doped species which has consequences for its structural stability. The Sc, Ti, Zr, Nb, and Mo are preferentially occupying the Li sites in Al
3Li while the Co, Cu, and Zn prefer to occupy the Al sites. The Al–Li–X systems are mechanically stable at 0 K as elastic constants
Cij has satisfied the stability criteria. The values of bulk modulus
B for Al–Li–X (X = Sc, Ti, Co, Cu, Zr, Nb, and Mo) alloys (excluding Al–Li–Zn) increase with the increase of doping concentration and are larger than that for pure Al
3Li. The Al
6LiSc has the highest shear modulus
G and Young’s modulus
E which indicates that it has stronger shear deformation resistance and stiffness. The predicted universal anisotropy index
AU for pure and doped Al
3Li is higher than 0, implying the anisotropy of Al–Li–X alloy. The Debye temperature
ΘD of Al
12Li
3Ti is highest among the Al–Li–X system which predicts the existence of strong covalent bonds and thermal conductivity compared to that of other systems.
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