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:
-
- Pennsylvania State University, University Park, PA (United States)
- 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)
- 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 = {Tue Mar 20 00:00:00 EDT 2018},
month = {Tue Mar 20 00:00:00 EDT 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Cited by: 21 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Impurity Effects on Alumina Scale Growth
journal, April 2003
- Hou, Peggy Y.
- Journal of the American Ceramic Society, Vol. 86, Issue 4
The effect of various oxide dispersions on the phase composition and morphology of Al2O3 scales grown on β-NiAl
journal, February 1997
- Pint, B. A.; Treska, M.; Hobbs, L. W.
- Oxidation of Metals, Vol. 47, Issue 1-2
Thermal Barrier Coatings for Gas-Turbine Engine Applications
journal, April 2002
- Padture, N. P.
- Science, Vol. 296, Issue 5566
Tensile stress and creep in thermally grown oxide
journal, April 2006
- Veal, Boyd W.; Paulikas, Arvydas P.; Hou, Peggy Y.
- Nature Materials, Vol. 5, Issue 5
On the growth of Al2O3 scales
journal, October 2013
- Heuer, A. H.; Nakagawa, T.; Azar, M. Z.
- Acta Materialia, Vol. 61, Issue 18
Interfacial Solute Segregation in the Thermally Grown Oxide of Thermal Barrier Coating Structures
journal, October 2014
- Chen, Yimeng; Reed, Roger C.; Marquis, Emmanuelle A.
- Oxidation of Metals, Vol. 82, Issue 5-6
Current Thoughts on Reactive Element Effects in Alumina-Forming Systems: In Memory of John Stringer
journal, May 2016
- Naumenko, D.; Pint, B. A.; Quadakkers, W. J.
- Oxidation of Metals, Vol. 86, Issue 1-2
A Thermodynamic Approach to Guide Reactive Element Doping: Hf Additions to NiCrAl
journal, January 2017
- Gheno, Thomas; Zhou, Bi-Cheng; Ross, Austin
- Oxidation of Metals, Vol. 87, Issue 3-4
Influence of Yttrium Doping on Grain Misorientation in Aluminum Oxide
journal, November 1998
- Cho, Junghyun; Chan, Helen M.; Harmer, Martin P.
- Journal of the American Ceramic Society, Vol. 81, Issue 11
Alumina Scale Formation: A New Perspective: Alumina Scale Formation: A New Perspective
journal, May 2011
- Heuer, Arthur H.; Hovis, David B.; Smialek, James L.
- Journal of the American Ceramic Society, Vol. 94
First-principles study of elastic and phonon properties of the heavy fermion compound CeMg
journal, May 2009
- Shang, S. L.; Hector Jr, L. G.; Wang, Y.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 24
Insight into structural, elastic, phonon, and thermodynamic properties of α-sulfur and energy-related sulfides: a comprehensive first-principles study
journal, January 2015
- Shang, ShunLi; Wang, Yi; Guan, Pinwen
- Journal of Materials Chemistry A, Vol. 3, Issue 15
Transferable force-constant modeling of vibrational thermodynamic properties in fcc-based ( , Zr, Hf) alloys
journal, March 2007
- Liu, Jefferson Z.; Ghosh, G.; van de Walle, A.
- Physical Review B, Vol. 75, Issue 10
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013
- Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav
- Computational Materials Science, Vol. 68
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al
journal, February 2010
- Shang, Shun-Li; Wang, Yi; Kim, DongEung
- Computational Materials Science, Vol. 47, Issue 4
First-principles calculations of lattice dynamics and thermal properties of polar solids
journal, May 2016
- Wang, Yi; Shang, Shun-Li; Fang, Huazhi
- npj Computational Materials, Vol. 2, Issue 1
Effect of Hf 4+ Concentration on Oxygen Grain‐Boundary Diffusion in Alumina
journal, July 2015
- Wu, Qian; Chan, Helen M.; Rickman, Jeffrey M.
- Journal of the American Ceramic Society, Vol. 98, Issue 10
A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients
journal, May 2016
- Shang, Shun-Li; Zhou, Bi-Cheng; Wang, William Y.
- Acta Materialia, Vol. 109
Checks and estimates for material properties. I. Ranges and simple correlations
journal, May 1998
- Ashby, M. F.
- Proceedings of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, Vol. 454, Issue 1973
Oxygen permeability in cation-doped polycrystalline alumina under oxygen potential gradients at high temperatures
journal, August 2011
- Matsudaira, Tsuneaki; Wada, Masashi; Saitoh, Tomohiro
- Acta Materialia, Vol. 59, Issue 14