Abstract
Interatomic bonding strength/energy can be quantified by stretching force constants (SFC) after first-principles phonon calculations. Here, we show that the slow-growing alumina (α-Al2O3) scale mediated by reactive elements (REs) can be understood via the strong REO bonding energy from the present SFC model applied to oxides (Al2O3, Cr2O3, Ti2O3, ZrO2, HfO2, Y2O3, and La2O3), Al3M, and Al47MO72 (M=Cr, Ti, Zr, Hf, Y, and La). The present model indicates that Hf is the best RE in retarding alumina scale growth, agreeing with the analyses from bulk modulus, melting point, and enthalpy of formation of oxides, and experimental observations.
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