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

Abstract

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.

Authors:

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

Publication Date:: Thu Mar 27 00:00:00 EDT 2014

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

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

OSTI Identifier:: 1321737

Report Number(s):: LA-UR-14-20831
Journal ID: ISSN 2045-2322

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 4; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

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

Citation Formats


                    Pilania, Ghanshyam, Thijsse, Barend J., Hoagland, Richard G., Lazić, Ivan, Valone, Steven M., and Liu, Xiang-Yang. Revisiting the Al/Al2O3 Interface: Coherent Interfaces and Misfit Accommodation.  United States: N. p., 2014. 
Web.  doi:10.1038/srep04485.

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                    Pilania, Ghanshyam, Thijsse, Barend J., Hoagland, Richard G., Lazić, Ivan, Valone, Steven M., & Liu, Xiang-Yang. Revisiting the Al/Al2O3 Interface: Coherent Interfaces and Misfit Accommodation.  United States.  https://doi.org/10.1038/srep04485

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                    Pilania, Ghanshyam, Thijsse, Barend J., Hoagland, Richard G., Lazić, Ivan, Valone, Steven M., and Liu, Xiang-Yang. Thu .  
"Revisiting the Al/Al2O3 Interface: Coherent Interfaces and Misfit Accommodation".  United States.  https://doi.org/10.1038/srep04485.  https://www.osti.gov/servlets/purl/1321737.

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@article{osti_1321737,

  title        = {Revisiting the Al/Al2O3 Interface: Coherent Interfaces and Misfit Accommodation},

  author       = {Pilania, Ghanshyam and Thijsse, Barend J. and Hoagland, Richard G. and Lazić, Ivan and Valone, Steven M. and Liu, Xiang-Yang},

  abstractNote = {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.},

  doi          = {10.1038/srep04485},

  journal      = {Scientific Reports},

  number       = ,

  volume       = 4,

  place        = {United States},

  year         = {Thu Mar 27 00:00:00 EDT 2014},

  month        = {Thu Mar 27 00:00:00 EDT 2014}

}

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

Abstract

Citation Formats

Wetting and interfacial bonding in ionocovalent oxide-liquid metal systems journal, January 1988

International Workshop on the Science of Alumina journal, February 1994

Temperature dependence of the electronic structure of oxides: MgO, MgAl 2 O 4 and Al 2 O 3 journal, April 1990

Metalorganic vapor phase epitaxial growth of a high quality GaN film using an AlN buffer layer journal, February 1986

Energetics of AlN thin films on the Al2O3(0001) surface journal, August 1998

Oxide surfaces journal, March 1996

Wetting and bonding strength in Al/Al2O3 system journal, February 2002

Interfaces with controlled toughness as mechanical fuses to isolate fibres from damage journal, June 1989

Interaction of nanostructured metal overlayers with oxide surfaces journal, November 2007

Development of Al/Al 2 O 3 -Coated Wire-Mesh Honeycombs for Catalytic Combustion of Volatile Organic Compounds in Air journal, February 2004

Wetting of aluminium oxide by molten aluminium and other metals journal, January 1969

The interface formation as studied by electron spectroscopies journal, September 1990

The aluminium/sapphire interface formation at high temperature: an AES and LEED study journal, January 1995

Wetting kinetics of liquid aluminium on an Al2O3 surface journal, July 1995

Orientation relationships in heteroepitaxial aluminum films on sapphire journal, May 1997

Oxygen induced interfacial phenomena during wetting of alumina by liquid aluminium journal, January 2002

The influence of surface structure on wetting of α-Al2O3 by aluminum in a reduced atmosphere journal, September 2003

Wetting and interfacial chemistry of metallic films on the hydroxylated α − Al 2 O 3 ( 0001 ) surface journal, January 2005

Hydroxylated α-Al2O3 (0001) surfaces and metal/α-Al2O3 (0001) interfaces journal, November 2006

An investigation on the wetting of polycrystalline alumina by aluminium journal, February 2008

Dopant Effect of Yttrium and the Growth and Adherence of Alumina on Nickel‐Aluminum Alloys journal, July 1985

Nonstoichiometric Interfaces and Al 2 O 3 Adhesion with Al and Ag journal, October 2000

In-plane relaxation of Cu(111) and Al ( 111 ) / α − Al 2 O 3 (0001) interfaces journal, June 2001

Fundamental Influence of C on Adhesion of the A l 2 O 3 / A l Interface journal, December 2002

Adhesion, atomic structure, and bonding at the Al ( 111 ) / α − Al 2 O 3 ( 0001 ) interface: A first principles study journal, February 2002

Ab initio study of Al-ceramic interfacial adhesion journal, March 2003

Adhesion and nonwetting-wetting transition in the Al / α − Al 2 O 3 interface journal, January 2004

Atomically Abrupt Liquid-Oxide Interface Stabilized by Self-Regulated Interfacial Defects: The Case of Al / Al 2 O 3 Interfaces journal, May 2012

Electrostatic potentials for metal-oxide surfaces and interfaces journal, October 1994

Metal/oxide interfaces: an electrostatics-based model journal, January 1994

Energetics and atomic transport at liquid metal/Al2O3 interfaces journal, November 1999

Wetting and adhesion of Ni-Al alloys on α-Al2O3 single crystals journal, July 1995

Mechanisms controlling the durability of thermal barrier coatings journal, January 2001

Oscillatory Mass Transport in Vapor-Liquid-Solid Growth of Sapphire Nanowires journal, October 2010

Energetics of aluminum vacancies in gamma alumina journal, July 1999

ReaxFF: A Reactive Force Field for Hydrocarbons journal, October 2001

The mechanical properties of laminated microscale composites of Al/Al2O3 journal, March 1990

Applications of Modern Density Functional Theory to Surfaces and Interfaces book, January 2012

Explicit incorporation of cross-slip in a dislocation density-based crystal plasticity model journal, August 2012

Plasticity of Micrometer-Scale Single Crystals in Compression journal, August 2009

Generalized Gradient Approximation Made Simple journal, October 1996

Interface defects, reference spaces and the Frank–Bilby equation journal, June 2013

Atomistic modeling of the interaction of glide dislocations with “weak” interfaces journal, November 2008

The influence of dilute heats of mixing on the atomic structures, defect energetics and mechanical properties of fcc–bcc interfaces journal, August 2010

Martensite journal, January 1953

Spiral Patterns of Dislocations at Nodes in (111) Semi-coherent FCC Interfaces journal, August 2013

Metal-oxide interfaces journal, April 1995

An improved molecular dynamics potential for the Al–O system journal, February 2012

Modified charge transfer–embedded atom method potential for metal/metal oxide systems journal, January 2004

Inhomogeneous Electron Gas journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Projector augmented-wave method journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Special points for Brillouin-zone integrations journal, June 1976

Thermal Properties of the Inhomogeneous Electron Gas journal, March 1965

First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo journal, November 1983

Forces in Molecules journal, August 1939

Spiral Patterns of Dislocations at Nodes in (111) Semi-coherent FCC Interfaces journal, August 2013

Metalorganic vapor phase epitaxial growth of a high quality GaN film using an AlN buffer layer journal, February 1986

Adsorption of Hydrogen Sulfide, Hydrosulfide and Sulfide at Cu(110) - Polarizability and Cooperativity Effects. First Stages of Formation of a Sulfide Layer. journal, June 2018

Strength of ceramic–metal joints measured in planar impact experiments journal, February 2018

Effect of SiC nanoparticles on the precipitation behavior and mechanical properties of 7075Al alloy journal, February 2020

Structural modifications due to interface chemistry at metal-nitride interfaces 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 journal, January 2018

Dislocations penetrating an Al/Si interface journal, December 2017

Semicoherent oxide heterointerfaces: Structure, properties, and implications journal, October 2019

Review—Beyond the Highs and Lows: A Perspective on the Future of Dielectrics Research for Nanoelectronic Devices journal, January 2019

Thermal Boundary Characteristics of Homo-/Heterogeneous Interfaces journal, April 2019

Hydrogen bonds in Al2O3 as dissipative two-level systems in superconducting qubits journal, December 2014

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

Wetting and interfacial bonding in ionocovalent oxide-liquid metal systems
journal, January 1988

International Workshop on the Science of Alumina
journal, February 1994

Temperature dependence of the electronic structure of oxides: MgO, MgAl ₂ O ₄ and Al ₂ O ₃
journal, April 1990

Metalorganic vapor phase epitaxial growth of a high quality GaN film using an AlN buffer layer
journal, February 1986

Energetics of AlN thin films on the Al2O3(0001) surface
journal, August 1998

Oxide surfaces
journal, March 1996

Wetting and bonding strength in Al/Al2O3 system
journal, February 2002

Interfaces with controlled toughness as mechanical fuses to isolate fibres from damage
journal, June 1989

Interaction of nanostructured metal overlayers with oxide surfaces
journal, November 2007

Development of Al/Al ₂ O ₃ -Coated Wire-Mesh Honeycombs for Catalytic Combustion of Volatile Organic Compounds in Air
journal, February 2004

Wetting of aluminium oxide by molten aluminium and other metals
journal, January 1969

The interface formation as studied by electron spectroscopies
journal, September 1990

The aluminium/sapphire interface formation at high temperature: an AES and LEED study
journal, January 1995

Wetting kinetics of liquid aluminium on an Al2O3 surface
journal, July 1995

Orientation relationships in heteroepitaxial aluminum films on sapphire
journal, May 1997

Oxygen induced interfacial phenomena during wetting of alumina by liquid aluminium
journal, January 2002

The influence of surface structure on wetting of α-Al2O3 by aluminum in a reduced atmosphere
journal, September 2003

Wetting and interfacial chemistry of metallic films on the hydroxylated $α − {Al}_{2} O_{3} (0001)$ surface
journal, January 2005

Hydroxylated α-Al2O3 (0001) surfaces and metal/α-Al2O3 (0001) interfaces
journal, November 2006

An investigation on the wetting of polycrystalline alumina by aluminium
journal, February 2008

Dopant Effect of Yttrium and the Growth and Adherence of Alumina on Nickel‐Aluminum Alloys
journal, July 1985

Nonstoichiometric Interfaces and ${Al}_{2} O_{3}$ Adhesion with Al and Ag
journal, October 2000

In-plane relaxation of Cu(111) and $Al (111) / α - {Al}_{2} O_{3}$ (0001) interfaces
journal, June 2001

Fundamental Influence of C on Adhesion of the ${A l}_{2} O_{3} / A l$ Interface
journal, December 2002

Adhesion, atomic structure, and bonding at the $Al (111) / α - {Al}_{2} O_{3} (0001)$ interface: A first principles study
journal, February 2002

Ab initio study of Al-ceramic interfacial adhesion
journal, March 2003

Adhesion and nonwetting-wetting transition in the $Al / α - {Al}_{2} O_{3}$ interface
journal, January 2004

Atomically Abrupt Liquid-Oxide Interface Stabilized by Self-Regulated Interfacial Defects: The Case of $Al / {Al}_{2} O_{3}$ Interfaces
journal, May 2012

Electrostatic potentials for metal-oxide surfaces and interfaces
journal, October 1994

Metal/oxide interfaces: an electrostatics-based model
journal, January 1994

Energetics and atomic transport at liquid metal/Al2O3 interfaces
journal, November 1999

Wetting and adhesion of Ni-Al alloys on α-Al2O3 single crystals
journal, July 1995

Mechanisms controlling the durability of thermal barrier coatings
journal, January 2001

Oscillatory Mass Transport in Vapor-Liquid-Solid Growth of Sapphire Nanowires
journal, October 2010

Energetics of aluminum vacancies in gamma alumina
journal, July 1999

ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001

The mechanical properties of laminated microscale composites of Al/Al2O3
journal, March 1990

Applications of Modern Density Functional Theory to Surfaces and Interfaces
book, January 2012

Explicit incorporation of cross-slip in a dislocation density-based crystal plasticity model
journal, August 2012

Plasticity of Micrometer-Scale Single Crystals in Compression
journal, August 2009

Generalized Gradient Approximation Made Simple
journal, October 1996

Interface defects, reference spaces and the Frank–Bilby equation
journal, June 2013

Atomistic modeling of the interaction of glide dislocations with “weak” interfaces
journal, November 2008

The influence of dilute heats of mixing on the atomic structures, defect energetics and mechanical properties of fcc–bcc interfaces
journal, August 2010

Martensite
journal, January 1953

Spiral Patterns of Dislocations at Nodes in (111) Semi-coherent FCC Interfaces
journal, August 2013

Metal-oxide interfaces
journal, April 1995

An improved molecular dynamics potential for the Al–O system
journal, February 2012

Modified charge transfer–embedded atom method potential for metal/metal oxide systems
journal, January 2004

Inhomogeneous Electron Gas
journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Projector augmented-wave method
journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Special points for Brillouin-zone integrations
journal, June 1976

Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965

First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo
journal, November 1983

Forces in Molecules
journal, August 1939

Spiral Patterns of Dislocations at Nodes in (111) Semi-coherent FCC Interfaces
journal, August 2013

Metalorganic vapor phase epitaxial growth of a high quality GaN film using an AlN buffer layer
journal, February 1986

Adsorption of Hydrogen Sulfide, Hydrosulfide and Sulfide at Cu(110) - Polarizability and Cooperativity Effects. First Stages of Formation of a Sulfide Layer.
journal, June 2018

Strength of ceramic–metal joints measured in planar impact experiments
journal, February 2018

Effect of SiC nanoparticles on the precipitation behavior and mechanical properties of 7075Al alloy
journal, February 2020

Structural modifications due to interface chemistry at metal-nitride interfaces
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
journal, January 2018

Dislocations penetrating an Al/Si interface
journal, December 2017

Semicoherent oxide heterointerfaces: Structure, properties, and implications
journal, October 2019

Review—Beyond the Highs and Lows: A Perspective on the Future of Dielectrics Research for Nanoelectronic Devices
journal, January 2019

Thermal Boundary Characteristics of Homo-/Heterogeneous Interfaces
journal, April 2019

Hydrogen bonds in Al2O3 as dissipative two-level systems in superconducting qubits
journal, December 2014