Revisiting the Al/Al2O3 Interface: Coherent Interfaces and Misfit Accommodation

Pilania, Ghanshyam; Thijsse, Barend J.; Hoagland, Richard G.; Lazić, Ivan; Valone, Steven M.; Liu, Xiang-Yang

doi:10.1038/srep04485

Title: Revisiting the Al/Al₂O₃ Interface: Coherent Interfaces and Misfit Accommodation

Journal Article · Thu Mar 27 00:00:00 EDT 2014 · Scientific Reports

DOI:https://doi.org/10.1038/srep04485· OSTI ID:1321737

Pilania, Ghanshyam ^[1]; Thijsse, Barend J. ^[2]; Hoagland, Richard G. ^[1]; Lazić, Ivan ^[2]; Valone, Steven M. ^[1]; Liu, Xiang-Yang ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division
Delft Univ. of Technology (Netherlands). Department of Materials Science and Engineering

We report the coherent and semi-coherent Al/α-Al₂O₃ interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied. For the latter case, our analysis reveals an interface dislocation structure with a network of three sets of parallel dislocations, each with pure-edge character, giving rise to a pattern of coherent and stacking-fault-like regions at the interface. Structural relaxation at elevated temperatures leads to a further change of the dislocation pattern, which can be understood in terms of a competition between the stacking fault energy and the dislocation interaction energy at the interface. In conclusion, our results are expected to serve as an input for the subsequent dislocation dynamics models to understand and predict the macroscopic mechanical behavior of Al/α-Al₂O₃ composite heterostructures.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1321737

Report Number(s):: LA-UR-14-20831

Journal Information:: Scientific Reports, Vol. 4; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 65 works

Citation information provided by
Web of Science

References (58)

Wetting and interfacial bonding in ionocovalent oxide-liquid metal systems Chatain, D.; Coudurier, L.; Eustathopoulos, N. Revue de Physique Appliquée, Vol. 23, Issue 6 https://doi.org/10.1051/rphysap:019880023060105500	journal	January 1988
International Workshop on the Science of Alumina French, Robert H.; Heuer, Arthur H. Journal of the American Ceramic Society, Vol. 77, Issue 2 https://doi.org/10.1111/j.1151-2916.1994.tb06994.x	journal	February 1994
Temperature dependence of the electronic structure of oxides: MgO, MgAl ₂ O ₄ and Al ₂ O ₃ Bortz, M. L.; French, R. H.; Jones, D. J. Physica Scripta, Vol. 41, Issue 4 https://doi.org/10.1088/0031-8949/41/4/036	journal	April 1990
Metalorganic vapor phase epitaxial growth of a high quality GaN film using an AlN buffer layer Amano, H.; Sawaki, N.; Akasaki, I. Applied Physics Letters, Vol. 48, Issue 5, p. 353-355 https://doi.org/10.1063/1.96549	journal	February 1986
Energetics of AlN thin films on the Al2O3(0001) surface Di Felice, R.; Northrup, J. E. Applied Physics Letters, Vol. 73, Issue 7 https://doi.org/10.1063/1.122044	journal	August 1998
Oxide surfaces Freund, Hans-Joachim; Kuhlenbeck, Helmut; Staemmler, Volker Reports on Progress in Physics, Vol. 59, Issue 3 https://doi.org/10.1088/0034-4885/59/3/001	journal	March 1996
Wetting and bonding strength in Al/Al2O3 system Ksiazek, M.; Sobczak, N.; Mikulowski, B. Materials Science and Engineering: A, Vol. 324, Issue 1-2 https://doi.org/10.1016/S0921-5093(01)01305-3	journal	February 2002
Interfaces with controlled toughness as mechanical fuses to isolate fibres from damage Gupta, V.; Argon, A. S.; Cornie, J. A. Journal of Materials Science, Vol. 24, Issue 6 https://doi.org/10.1007/BF02385418	journal	June 1989
Interaction of nanostructured metal overlayers with oxide surfaces Fu, Qiang; Wagner, Thomas Surface Science Reports, Vol. 62, Issue 11 https://doi.org/10.1016/j.surfrep.2007.07.001	journal	November 2007
Development of Al/Al ₂ O ₃ -Coated Wire-Mesh Honeycombs for Catalytic Combustion of Volatile Organic Compounds in Air Yang, Kyung Shik; Choi, Jin Seong; Lee, Soo Hyun Industrial & Engineering Chemistry Research, Vol. 43, Issue 4 https://doi.org/10.1021/ie034022g	journal	February 2004
Wetting of aluminium oxide by molten aluminium and other metals Champion, J. A.; Keene, B. J.; Sillwood, J. M. Journal of Materials Science, Vol. 4, Issue 1 https://doi.org/10.1007/BF00555046	journal	January 1969
The interface formation as studied by electron spectroscopies Vermeersch, M.; Sporken, R.; Lambin, Ph. Surface Science, Vol. 235, Issue 1 https://doi.org/10.1016/0039-6028(90)90101-D	journal	September 1990
The aluminium/sapphire interface formation at high temperature: an AES and LEED study Vermeersch, M.; Malengreau, F.; Sporken, R. Surface Science, Vol. 323, Issue 1-2 https://doi.org/10.1016/0039-6028(94)00643-1	journal	January 1995
Wetting kinetics of liquid aluminium on an Al2O3 surface Zhou, X. B.; De Hosson, J. Th. M. Journal of Materials Science, Vol. 30, Issue 14 https://doi.org/10.1007/BF00351867	journal	July 1995
Orientation relationships in heteroepitaxial aluminum films on sapphire Medlin, D. L.; McCarty, K. F.; Hwang, R. Q. Thin Solid Films, Vol. 299, Issue 1-2 https://doi.org/10.1016/S0040-6090(96)09393-5	journal	May 1997
Oxygen induced interfacial phenomena during wetting of alumina by liquid aluminium Levi, George; Kaplan, Wayne D. Acta Materialia, Vol. 50, Issue 1 https://doi.org/10.1016/S1359-6454(01)00333-0	journal	January 2002
The influence of surface structure on wetting of α-Al2O3 by aluminum in a reduced atmosphere Shen, Ping; Fujii, Hidetoshi; Matsumoto, Taihei Acta Materialia, Vol. 51, Issue 16 https://doi.org/10.1016/S1359-6454(03)00332-X	journal	September 2003
Wetting and interfacial chemistry of metallic films on the hydroxylated $α − {Al}_{2} O_{3} (0001)$ surface Lazzari, Rémi; Jupille, Jacques Physical Review B, Vol. 71, Issue 4 https://doi.org/10.1103/PhysRevB.71.045409	journal	January 2005
Hydroxylated α-Al2O3 (0001) surfaces and metal/α-Al2O3 (0001) interfaces Fu, Qiang; Wagner, Thomas; Rühle, Manfred Surface Science, Vol. 600, Issue 21 https://doi.org/10.1016/j.susc.2006.08.008	journal	November 2006
An investigation on the wetting of polycrystalline alumina by aluminium Sangghaleh, Ali; Halali, Mohammad Journal of Materials Processing Technology, Vol. 197, Issue 1-3 https://doi.org/10.1016/j.jmatprotec.2007.06.024	journal	February 2008
Dopant Effect of Yttrium and the Growth and Adherence of Alumina on Nickel‐Aluminum Alloys Anderson, Alfred B.; Mehandru, S. P.; Smialek, J. L. Journal of The Electrochemical Society, Vol. 132, Issue 7 https://doi.org/10.1149/1.2114193	journal	July 1985
Nonstoichiometric Interfaces and ${Al}_{2} O_{3}$ Adhesion with Al and Ag Zhang, W.; Smith, J. R. Physical Review Letters, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevLett.85.3225	journal	October 2000
In-plane relaxation of Cu(111) and $Al (111) / α - {Al}_{2} O_{3}$ (0001) interfaces Batyrev, Iskander G.; Kleinman, Leonard Physical Review B, Vol. 64, Issue 3 https://doi.org/10.1103/PhysRevB.64.033410	journal	June 2001
Fundamental Influence of C on Adhesion of the ${A l}_{2} O_{3} / A l$ Interface Wang, Xiao-Gang; Smith, John R.; Evans, Anthony Physical Review Letters, Vol. 89, Issue 28 https://doi.org/10.1103/PhysRevLett.89.286102	journal	December 2002
Adhesion, atomic structure, and bonding at the $Al (111) / α - {Al}_{2} O_{3} (0001)$ interface: A first principles study Siegel, Donald J.; Hector, Louis G.; Adams, James B. Physical Review B, Vol. 65, Issue 8 https://doi.org/10.1103/PhysRevB.65.085415	journal	February 2002
Ab initio study of Al-ceramic interfacial adhesion Siegel, Donald J.; Hector, Louis G.; Adams, James B. Physical Review B, Vol. 67, Issue 9 https://doi.org/10.1103/PhysRevB.67.092105	journal	March 2003
Adhesion and nonwetting-wetting transition in the $Al / α - {Al}_{2} O_{3}$ interface Zhang, Qing; Çaǧın, Tahir; van Duin, Adri Physical Review B, Vol. 69, Issue 4 https://doi.org/10.1103/PhysRevB.69.045423	journal	January 2004
Atomically Abrupt Liquid-Oxide Interface Stabilized by Self-Regulated Interfacial Defects: The Case of $Al / {Al}_{2} O_{3}$ Interfaces Kang, Joongoo; Zhu, Junyi; Curtis, Calvin Physical Review Letters, Vol. 108, Issue 22 https://doi.org/10.1103/PhysRevLett.108.226105	journal	May 2012
Electrostatic potentials for metal-oxide surfaces and interfaces Streitz, F. H.; Mintmire, J. W. Physical Review B, Vol. 50, Issue 16 https://doi.org/10.1103/PhysRevB.50.11996	journal	October 1994
Metal/oxide interfaces: an electrostatics-based model Streitz, F. H.; Mintmire, J. W. Composite Interfaces, Vol. 2, Issue 6 https://doi.org/10.1163/156855494X00346	journal	January 1994
Energetics and atomic transport at liquid metal/Al2O3 interfaces Saiz, E.; Cannon, R. M.; Tomsia, A. P. Acta Materialia, Vol. 47, Issue 15-16 https://doi.org/10.1016/S1359-6454(99)00279-7	journal	November 1999
Wetting and adhesion of Ni-Al alloys on α-Al2O3 single crystals Merlin, V.; Eustathopoulos, N. Journal of Materials Science, Vol. 30, Issue 14 https://doi.org/10.1007/BF00351875	journal	July 1995
Mechanisms controlling the durability of thermal barrier coatings Evans, A. G.; Mumm, D. R.; Hutchinson, J. W. Progress in Materials Science, Vol. 46, Issue 5 https://doi.org/10.1016/S0079-6425(00)00020-7	journal	January 2001
Oscillatory Mass Transport in Vapor-Liquid-Solid Growth of Sapphire Nanowires Oh, S. H.; Chisholm, M. F.; Kauffmann, Y. Science, Vol. 330, Issue 6003 https://doi.org/10.1126/science.1190596	journal	October 2010
Energetics of aluminum vacancies in gamma alumina Streitz, F. H.; Mintmire, J. W. Physical Review B, Vol. 60, Issue 2 https://doi.org/10.1103/PhysRevB.60.773	journal	July 1999
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
The mechanical properties of laminated microscale composites of Al/Al2O3 Alpas, A. T.; Embury, J. D.; Hardwick, D. A. Journal of Materials Science, Vol. 25, Issue 3 https://doi.org/10.1007/BF01045357	journal	March 1990
Applications of Modern Density Functional Theory to Surfaces and Interfaces Pilania, G.; Zhu, H.; Ramprasad, R. A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences https://doi.org/10.1002/9781118431740.ch11	book	January 2012
Explicit incorporation of cross-slip in a dislocation density-based crystal plasticity model Alankar, Alankar; Field, David P.; Zbib, Hussein M. Philosophical Magazine, Vol. 92, Issue 24 https://doi.org/10.1080/14786435.2012.685964	journal	August 2012
Plasticity of Micrometer-Scale Single Crystals in Compression Uchic, Michael D.; Shade, Paul A.; Dimiduk, Dennis M. Annual Review of Materials Research, Vol. 39, Issue 1 https://doi.org/10.1146/annurev-matsci-082908-145422	journal	August 2009
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Interface defects, reference spaces and the Frank–Bilby equation Hirth, J. P.; Pond, R. C.; Hoagland, R. G. Progress in Materials Science, Vol. 58, Issue 5 https://doi.org/10.1016/j.pmatsci.2012.10.002	journal	June 2013
Atomistic modeling of the interaction of glide dislocations with “weak” interfaces Wang, J.; Hoagland, R. G.; Hirth, J. P. Acta Materialia, Vol. 56, Issue 19 https://doi.org/10.1016/j.actamat.2008.07.041	journal	November 2008
The influence of dilute heats of mixing on the atomic structures, defect energetics and mechanical properties of fcc–bcc interfaces Liu, X. -Y.; Hoagland, R. G.; Wang, J. Acta Materialia, Vol. 58, Issue 13 https://doi.org/10.1016/j.actamat.2010.05.008	journal	August 2010
Martensite Frank, F. C. Acta Metallurgica, Vol. 1, Issue 1 https://doi.org/10.1016/0001-6160(53)90005-4	journal	January 1953
Spiral Patterns of Dislocations at Nodes in (111) Semi-coherent FCC Interfaces Shao, Shuai; Wang, Jian; Misra, Amit Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep02448	journal	August 2013
Metal-oxide interfaces Ernst, F. Materials Science and Engineering: R: Reports, Vol. 14, Issue 3 https://doi.org/10.1016/0927-796X(95)80001-8	journal	April 1995
An improved molecular dynamics potential for the Al–O system Lazić, Ivan; Thijsse, Barend J. Computational Materials Science, Vol. 53, Issue 1 https://doi.org/10.1016/j.commatsci.2011.08.021	journal	February 2012
Modified charge transfer–embedded atom method potential for metal/metal oxide systems Zhou, X. W.; Wadley, H. N. G.; Filhol, J. -S. Physical Review B, Vol. 69, Issue 3 https://doi.org/10.1103/PhysRevB.69.035402	journal	January 2004
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Thermal Properties of the Inhomogeneous Electron Gas Mermin, N. David Physical Review, Vol. 137, Issue 5A https://doi.org/10.1103/PhysRev.137.A1441	journal	March 1965
First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo Fu, C. -L.; Ho, K. -M. Physical Review B, Vol. 28, Issue 10 https://doi.org/10.1103/PhysRevB.28.5480	journal	November 1983
Forces in Molecules Feynman, R. P. Physical Review, Vol. 56, Issue 4 https://doi.org/10.1103/PhysRev.56.340	journal	August 1939

Cited By (10)

Adsorption of Hydrogen Sulfide, Hydrosulfide and Sulfide at Cu(110) - Polarizability and Cooperativity Effects. First Stages of Formation of a Sulfide Layer. Lousada, Cláudio M.; Johansson, Adam Johannes; Korzhavyi, Pavel A. ChemPhysChem, Vol. 19, Issue 17 https://doi.org/10.1002/cphc.201800246	journal	June 2018
Strength of ceramic–metal joints measured in planar impact experiments Hayun, S.; Ionash, E.; Kalabukhov, S. Journal of Materials Science, Vol. 53, Issue 11 https://doi.org/10.1007/s10853-018-2151-5	journal	February 2018
Effect of SiC nanoparticles on the precipitation behavior and mechanical properties of 7075Al alloy Pu, Bowen; Lin, Xiaobin; Li, Bowen Journal of Materials Science, Vol. 55, Issue 14 https://doi.org/10.1007/s10853-020-04381-4	journal	February 2020
Structural modifications due to interface chemistry at metal-nitride interfaces Yadav, S. K.; Shao, S.; Wang, J. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep17380	journal	November 2015
High-temperature thermoelectric transport behavior of the Al/γ-Al ₂ O ₃ interface: impact of electron and phonon scattering at nanoscale metal–ceramic contacts Samanta, Pabitra Narayan; Leszczynski, Jerzy Physical Chemistry Chemical Physics, Vol. 20, Issue 21 https://doi.org/10.1039/c8cp01374h	journal	January 2018
Dislocations penetrating an Al/Si interface Zhang, Zhibo; Urbassek, Herbert M. AIP Advances, Vol. 7, Issue 12 https://doi.org/10.1063/1.5008886	journal	December 2017
Semicoherent oxide heterointerfaces: Structure, properties, and implications Uberuaga, Blas Pedro; Dholabhai, Pratik P.; Pilania, Ghanshyam APL Materials, Vol. 7, Issue 10 https://doi.org/10.1063/1.5121027	journal	October 2019
Review—Beyond the Highs and Lows: A Perspective on the Future of Dielectrics Research for Nanoelectronic Devices Jenkins, Melanie; Austin, Dustin Z.; Conley, John F. ECS Journal of Solid State Science and Technology, Vol. 8, Issue 11 https://doi.org/10.1149/2.0161910jss	journal	January 2019
Thermal Boundary Characteristics of Homo-/Heterogeneous Interfaces Heijmans, Koen; Pathak, Amar Deep; Solano-López, Pablo Nanomaterials, Vol. 9, Issue 5 https://doi.org/10.3390/nano9050663	journal	April 2019
Hydrogen bonds in Al2O3 as dissipative two-level systems in superconducting qubits Gordon, Luke; Abu-Farsakh, Hazem; Janotti, Anderson Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep07590	journal	December 2014

Similar Records

Misfit dislocations at the single-crystal Fe{sub 2}O{sub 3}/Al{sub 2}O{sub 3} interface

Journal Article · Mon Aug 15 00:00:00 EDT 2005 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:1321737

Maheswaran, S; Thevuthasan, S; Gao, F; +3 more

Misfit Dislocations at the Single Crystal Fe₂O₃/Al₂O₃ Interface

Journal Article · Mon Aug 01 00:00:00 EDT 2005 · Physical Review. B, Condensed Matter and Materials Physics, 72(7):Article number 075403 · OSTI ID:1321737

Maheswaran, Saravanamuthu; Thevuthasan, Suntharampillai; Gao, Fei; +3 more

Misfit dislocation networks in semi-coherent miscible phase boundaries: An example for U–Zr interfaces

Journal Article · Mon Aug 06 00:00:00 EDT 2018 · Computational Materials Science · OSTI ID:1321737

Chen, Elton Y.; Dingreville, Remi Philippe Michel; Deo, Chaitanya

Related Subjects

36 MATERIALS SCIENCE
composites
structural properties
surfaces, interfaces, and thin films
atomistic models

Title: Revisiting the Al/Al2O3 Interface: Coherent Interfaces and Misfit Accommodation

Citation Formats

References (58)

Cited By (10)

Similar Records

Related Subjects

Title: Revisiting the Al/Al₂O₃ Interface: Coherent Interfaces and Misfit Accommodation