First Principles, Explicit Interface Studies of Oxygen Vacancy and Chloride in Alumina Films for Corrosion Applications

The Effect of Surface Defects on Chloride-Induced Depassivation of Iron—A Density Functional Theory Study

(2020) Qin Pang et al.   CORROSION

New Insights on the Role of Chloride During the Onset of Local Corrosion: TEM, APT, Surface Energy, and Morphological Instability

(2019) Xiao-xiang Yu et al.   CORROSION

The origin of negative charging in amorphous Al2O3 films: the role of native defects

(2019) Oliver A Dicks et al.   NANOTECHNOLOGY

The effect of surface vacancies on the interactions of Cl with a α-Fe2O3 (0001) surface and the role of Cl in depassivation

(2019) Qin Pang et al.   CORROSION SCIENCE

Electrochemical stability and light-harvesting ability of silicon photoelectrodes in aqueous environments

(2019) Quinn Campbell et al.   JOURNAL OF CHEMICAL PHYSICS

Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface

(2019) Ruiyu Wang et al.   Journal of Physical Chemistry C

MUSIC Speciation of γ-Al2O3 at the Solid Liquid Interface: How DFT Calculations Can Help with Amorphous and Poorly Crystalline Materials

(2019) Manuel Corral Valero et al.   LANGMUIR

Chloride-induced alterations of the passive film on 316L stainless steel and blocking effect of pre-passivation

(2019) Zuocheng Wang et al.   ELECTROCHIMICA ACTA

Oxidation Protection with Amorphous Surface Oxides: Thermodynamic Insights from Ab Initio Simulations on Aluminum

(2018) Muratahan Aykol et al.   ACS Applied Materials & Interfaces

Competitive Chloride Chemisorption Disrupts Hydrogen Bonding Networks: DFT, Crystallography, Thermodynamics, and Morphological Consequences

(2018) Laurence Marks   CORROSION

2017 W.R. Whitney Award: Perspectives on Chloride Interactions with Passive Oxides and Oxide Film Breakdown

(2018) P.M. Natishan   CORROSION

Intrinsic charge trapping in amorphous oxide films: status and challenges

(2018) Jack Strand et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion

(2018) Sudarsan Surendralal et al.   PHYSICAL REVIEW LETTERS

Competitive Chloride Chemisorption Disrupts Hydrogen Bonding Networks: DFT, Crystallography, Thermodynamics, and Morphological Consequences

(2018) Laurence Marks   CORROSION

2017 W.R. Whitney Award: Perspectives on Chloride Interactions with Passive Oxides and Oxide Film Breakdown

(2018) P.M. Natishan   CORROSION

Relating Interfacial Order to Sum Frequency Generation with Ab Initio Simulations of the Aqueous Al2O3(0001) and (112̅0) Interfaces

(2018) Mark DelloStritto et al.   Journal of Physical Chemistry C

Concerted Metal Cation Desorption and Proton Transfer on Deprotonated Silica Surfaces

(2018) Kevin Leung et al.   Journal of Physical Chemistry Letters

Electrode potential from density functional theory calculations combined with implicit solvation theory

(2018) Jun Haruyama et al.   PHYSICAL REVIEW MATERIALS

Combining the Physics of Metal/Oxide Heterostructure, Interface Dipole, Band Bending, Crystallography, and Surface State to Understand Heterogeneity Contrast in Oxidation and Corrosion

(2018) Xiao-xiang Yu et al.   CORROSION

An Atomistic Description of the γ-Alumina/Water Interface Revealed by Ab Initio Molecular Dynamics

(2017) B. F. Ngouana-Wakou et al.   Journal of Physical Chemistry C

First-principles modeling of layer-defect of Al 2 O 3 surface eroded by H 2 O and Cl −

(2017) Chuan-Hui Zhang et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Internal potential mapping of charged solid-state-lithium ion batteries using in situ Kelvin probe force microscopy

(2017) Hideki Masuda et al.   Nanoscale

DFT Modeling of Corrosion Inhibition by Organic Molecules: Carboxylates as Inhibitors of Aluminum Corrosion

(2016) D. Costa et al.   Journal of Physical Chemistry C

Fluorination of the Hydroxylated α-Al2O3 (0001) and Its Implications for Water Adsorption: A Theoretical Study

(2016) Jonas Wirth et al.   Journal of Physical Chemistry C

Theoretical Interpretation of Anion Size Effects in Passivity Breakdown

(2016) Digby D. Macdonald et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

The Kinetics of Nucleation of Metastable Pits on Metal Surfaces: The Point Defect Model and Its Optimization on Data Obtained on Stainless Steel, Carbon Steel, Iron, Aluminum and Alloy-22

(2016) Pin Lu et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

The thickness of native oxides on aluminum alloys and single crystals

(2015) J. Evertsson et al.   APPLIED SURFACE SCIENCE

Exploration of the effect of chloride ion concentration and temperature on pitting corrosion of carbon steel in saturated Ca(OH) 2 solution

(2015) Samin Sharifi-Asl et al.   CORROSION SCIENCE

Design and Prediction of Corrosion Inhibitors from Quantum Chemistry: II. A General Framework for Prediction of Effective Oil/Water Partition Coefficients and Speciation from Quantum Chemistry

(2015) C. D. Taylor et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Predicting the voltage dependence of interfacial electrochemical processes at lithium-intercalated graphite edge planes

(2015) Kevin Leung   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fabrication of Au–AlAu4–Al2O3 superhydrophobic surface and its corrosion resistance

(2015) Yuanyuan Cheng et al.   RSC Advances

Influence of α-Al2O3 (0001) surface reconstruction on wettability of Al/Al2O3 interface: A first-principle study

(2014) Yang Liu et al.   COMPUTATIONAL MATERIALS SCIENCE

Chloride Ion Interactions with Oxide-Covered Aluminum Leading to Pitting Corrosion: A Review

(2014) P. M. Natishan et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

(2014) Ghanshyam Pilania et al.   Scientific Reports

Atomistic Modeling of Corrosion Resistance: A First Principles Study of O2Reduction on the Al(111) Surface Covered with a Thin Hydroxylated Alumina Film

(2014) Dominique Costa et al.   Advanced Materials Interfaces

Extending the Concept of Defect Chemistry from Semiconductor Physics to Electrochemistry

(2014) Mira Todorova et al.   Physical Review Applied

Native point defects and dangling bonds in α-Al2O3

(2013) Minseok Choi et al.   JOURNAL OF APPLIED PHYSICS

Toward First Principles Prediction of Voltage Dependences of Electrolyte/Electrolyte Interfacial Processes in Lithium Ion Batteries

(2013) Kevin Leung et al.   Journal of Physical Chemistry C

Density functional calculation of activation energies for lattice and grain boundary diffusion in alumina

(2013) Yinkai Lei et al.   PHYSICAL REVIEW B

Improved modeling of electrified interfaces using the effective screening medium method

(2013) Ikutaro Hamada et al.   PHYSICAL REVIEW B

Passive films at the nanoscale

(2012) Vincent Maurice et al.   ELECTROCHIMICA ACTA

Migration of Ion Vacancy in Hydroxylated Oxide Film Formed on Cr: A Density Functional Theory Investigation

(2012) Haobo Yu et al.   Journal of Physical Chemistry C

The nature of the aluminum–aluminum oxide interface: A nanoscale picture of the interfacial structure and energy-level alignment

(2012) Eung-Gun Kim et al.   ORGANIC ELECTRONICS

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

(2012) Kendra Letchworth-Weaver et al.   PHYSICAL REVIEW B

First-Principles Molecular Dynamics at a Constant Electrode Potential

(2012) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Adsorption of hydrogen, chlorine, and sulfur atoms on α-Cr2O3(0001) surfaces: A density functional theory investigation

(2011) K.N. Nigussa et al.   CORROSION SCIENCE

Structure of Chlorine K-Edge XANES Spectra During the Breakdown of Passive Oxide Films on Aluminum

(2011) William E. O’Grady et al.   Journal of Physical Chemistry C

Ab initio study of the interaction of chlorides with defect-free hydroxylated NiO surfaces

(2009) Asmae Bouzoubaa et al.   CORROSION SCIENCE

Ab initio molecular dynamics calculations of ion hydration free energies

(2009) Kevin Leung et al.   JOURNAL OF CHEMICAL PHYSICS

Point defects in Al2O3 and their impact on gate stacks

(2009) J.R. Weber et al.   MICROELECTRONIC ENGINEERING

Investigation of the electronic structure of Me/Al2O3(0001) interfaces

(2009) S.V. Eremeev et al.   PHYSICA B-CONDENSED MATTER

Supercell size scaling of density functional theory formation energies of charged defects

(2009) N. D. M. Hine et al.   PHYSICAL REVIEW B

Water and Halide Adsorption to Corrosion Surfaces: Molecular Simulations of Atmospheric Interactions with Aluminum Oxyhydroxide and Gold

(2008) Louise J. Criscenti et al.   CHEMISTRY OF MATERIALS

Oxidation of Al–Au intermetallics and its consequences studied by x-ray photoelectron spectroscopy

(2008) T. Sritharan et al.   JOURNAL OF MATERIALS RESEARCH

Electrode Dynamics from First Principles

(2008) Minoru Otani et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN