The
inevitable interaction between high-temperature ceramics (HTCs)
and molten TiAl alloys during the casting process tends to cause the
increased oxygen concentration, fracture, and embrittlement within
TiAl alloys, and the interaction is closely related to wettability.
Herein, the underlying mechanism of wettability (i.e., contact angle)
between HTCs and molten TiAl alloys is systematically investigated
by molecular dynamics (MD) simulations. Taking the interaction between
the common adopted crucible (i.e., BaZrO3, Y2O3, ZrO2, and Al2O3)
and molten TiAl alloys, for example, the calculated contact angles
between γ-TiAl and HTCs decrease in the sequence of BaZrO3, Y2O3, ZrO2, and Al2O3 and with the Ti content of TiAl alloys increasing.
This is in agreement with the experimental results, verifying the
feasibility of MD simulations. In addition, based on MD simulations,
the electronegativity of metal elements within HTCs decreases in the
order of Al2O3, ZrO2, Y2O3, and BaZrO3, which further discloses the
relationship between electronegativity and wettability, i.e., smaller
electronegativity of metal elements leads to worse wettability of
HTCs. This might push forward the design of HTCs with better stability,
such as BaZrO3 doped by Hf, Y, lanthanide, or actinide
elements and BaHfO3.