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Title: Understanding slow-growing alumina scale mediated by reactive elements: Perspective via local metal-oxygen bonding strength

Abstract

Interatomic bonding strength/energy can be quantified by stretching force constants (SFC) after first-principles phonon calculations. In this report 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.

Authors:
 [1];  [1];  [2];  [1]
  1. Pennsylvania State University, University Park, PA (United States)
  2. University of Pittsburgh, PA (United States)
Publication Date:
Research Org.:
Pennsylvania State Univ., University Park, PA (United States)
Sponsoring Org.:
USDOE Office of Fossil Energy (FE); National Science Foundation (NSF); USDOE
OSTI Identifier:
1538803
Alternate Identifier(s):
OSTI ID: 1548558
Grant/Contract Number:  
FE0024056; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Scripta Materialia
Additional Journal Information:
Journal Volume: 150; Journal Issue: C; Journal ID: ISSN 1359-6462
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 42 ENGINEERING; alumina scale; reactive elements; oxides; phonon; first principles calculations

Citation Formats

Shang, Shun-Li, Wang, Yi, Gleeson, Brian, and Liu, Zi-Kui. Understanding slow-growing alumina scale mediated by reactive elements: Perspective via local metal-oxygen bonding strength. United States: N. p., 2018. Web. doi:10.1016/j.scriptamat.2018.03.002.
Shang, Shun-Li, Wang, Yi, Gleeson, Brian, & Liu, Zi-Kui. Understanding slow-growing alumina scale mediated by reactive elements: Perspective via local metal-oxygen bonding strength. United States. https://doi.org/10.1016/j.scriptamat.2018.03.002
Shang, Shun-Li, Wang, Yi, Gleeson, Brian, and Liu, Zi-Kui. Tue . "Understanding slow-growing alumina scale mediated by reactive elements: Perspective via local metal-oxygen bonding strength". United States. https://doi.org/10.1016/j.scriptamat.2018.03.002. https://www.osti.gov/servlets/purl/1538803.
@article{osti_1538803,
title = {Understanding slow-growing alumina scale mediated by reactive elements: Perspective via local metal-oxygen bonding strength},
author = {Shang, Shun-Li and Wang, Yi and Gleeson, Brian and Liu, Zi-Kui},
abstractNote = {Interatomic bonding strength/energy can be quantified by stretching force constants (SFC) after first-principles phonon calculations. In this report 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.},
doi = {10.1016/j.scriptamat.2018.03.002},
journal = {Scripta Materialia},
number = C,
volume = 150,
place = {United States},
year = {2018},
month = {3}
}

Journal Article:

Citation Metrics:
Cited by: 23 works
Citation information provided by
Web of Science

Figures / Tables:

Table 1 Table 1: Summary of alumina (α-Al2O3) scale from the slow- to fast-growing rate affected by alloying elements (REs and Cr) characterized by the metal-oxygen bonding energy, which is related to the properties of stretching force constant ($f$S0$r$02), bulk modulus (B0V0), melting point ($T_{m}$), and enthalpy of formation at 298 Kmore » (−∆H298) of oxides; see the models in Eqs. (2) and (3).« less

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Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.