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First-principles Study on the Influence of Alloying Elements on Galvanic Corrosion of Ternary L12-Al-Zr-X Aluminum Alloys Surface
Qingzhou ZHANG, Dawei FAN, Linghong LIU
Chinese Journal of Computational Physics    2023, 40 (6): 699-711.   DOI: 10.19596/j.cnki.1001-246x.8678
Abstract38)   HTML4)    PDF (13390KB)(159)      

The galvanic corrosion of aluminum alloy mainly depends on the potential difference between the second phase and matrix. The greater the potential difference, the stronger the corrosion driving force. Based on AlZr binary alloy, we calculated the work functions of the (100), (110) and (111) planes of 19 ternary precipitates L12-AlxZryXz(X=Pd, Pt, Au, K, Rb, Sr, Ba, Ca, Yb, La, Ce, Y, Er, Sc, Zr, Ti, Cd, Hf, In) comprehensively by using the first principle calculations. The relationship between the work functions and the electronegativity of doped atoms was analyzed, and the fundamental reason for the influence of doped atoms on the surface galvanic corrosion performance of L12 type Al-Zr-X ternary aluminum alloy is clarified from the electronic level. Through calculation, we find that when different doped crystal surfaces are exposed to the surface, the potential difference between the phase and the matrix is also different due to the varying work functions. The doped atoms Hg, Cd, Zr, Ti, Hf can increase the work functions of the (100) surface of L12-AlxZryXz ternary precipitates, Hg, Cd, In, Ti, Hf can increase the work function of the (110) surface, and Pd, Pt, Au, In, Sc, Rb, Sr, Yb, Y, Er, K, Ba, La, Ce and Ca could decrease the work function of the (111) surface. These will lead to the further reduction of the potential difference between the phase and matrix. In addition, the linear positive correlation between the electronegativity of doped atoms and the work function of the compound is revealed. In contrast, In, Cd, Hg atoms whose electronegativity is close to Al and doping the site of Al, and Ti, Hf atoms whose electronegativity is close to Zr and doping the site of Zr have less influence on the work function of the phase, and the potential difference between their compounds and aluminum matrix is small, which is beneficial to improving the corrosion resistance of materials. Other doped atoms have greater influence on the work function of the phase. Research results have explained some of the experimental results of corrosion resistance studies, which provided a theoretical reference for optimizing the design of alloy composition and improving the corrosion resistance of aluminum alloy materials.

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