TY - JOUR
T1 - Understanding slow-growing alumina scale mediated by reactive elements
T2 - Perspective via local metal-oxygen bonding strength
AU - Shang, Shun Li
AU - Wang, Yi
AU - Gleeson, Brian
AU - Liu, Zi Kui
N1 - Publisher Copyright:
© 2018 Acta Materialia Inc.
PY - 2018/6
Y1 - 2018/6
N2 - 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 RE–O 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.
AB - 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 RE–O 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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U2 - 10.1016/j.scriptamat.2018.03.002
DO - 10.1016/j.scriptamat.2018.03.002
M3 - Article
AN - SCOPUS:85044094041
SN - 1359-6462
VL - 150
SP - 139
EP - 142
JO - Scripta Materialia
JF - Scripta Materialia
ER -