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Honest disagreement is often a good sign of progress
Ghandi

Executive Summary (PDF) PDF

Program Overview (PDF) PDF

2018

Repassivation kinetics on individual grain facets of dilute Ni-Cr and Ni-Cr-Mo alloys in acidified chloride solution
K. Gusieva, K. Lutton, W. Blades, G. Ramalingam, P. Reinke, and J. Scully
In preparation.

Quantitative characterization of high temperature oxidation using electron tomography and electron dispersive spectroscopy
J. Zhou, M. Taylor, G. A. Melinte, A. J. Shahani, C. C. Dharmawardhana, H. Heinz, P. W. Voorhees, J. H. Perepezko, P. Ercius and J. Miao
Scientific Reports, under revision.

Understanding Chemical Bonding in Alloys and the Representation in Atomistic Simulations
J. Liu, E. Tennessen, J. Miao, Y. Huang, J. M. Rondinelli, and H. Heinz
J. Phys. Chem. C, 2018, accepted.

Localized Symmetry Breaking for Tuning Thermal Expansion in ScF3 Nanoscale Frameworks
L. Hu, F. Qin, A. Sanson, L.-F. Huang, Z. Pan, Q. Li, Q. Sun, L. Wang, F. Guo, U. Aydemir, Y. Ren, C. Sun, J. Deng, G. Aquilanti, J. M. Rondinelli, J. Chen, and X. Xing
J. Am. Chem. Soc. 140, 4477-4480 (2018)PDF

In-situ observations on early stage oxidations of Ni-Cr and Ni-Cr-Mo alloys
X.-X. Yu, A. Gulec, C. Andolina, E. Zeitchick, K. Gusieva, J. Yang, J. Scully, J H. Perepezko and L. D. Marks
Corrosion, 2018, accepted.PDF

Evolution of NiO Island Size Distribution During the Oxidation of Ni-5Cr Alloy: Experiment and Modeling
R. Ramanathan, G. Ramalingam, J. H. Perepezko, P. Reinke, and P. W. Voorhees
ACS Appl. Mater. Interfaces 10, 9136-9146 (2018)PDF

Competitive Chloride Chemisorption Disrupts Hydrogen Bonding Networks: DFT, Crystallography, Thermodynamics and Morphological Consequences
L. D. Marks
Corrosion 74, 295-311 (2018)
PDF

Utilization of chemical stability diagrams for improving understanding of electrochemical systems: evolution of solution chemistry towards equilibrium
R. J. Santucci, M. E. McMahon, and J. R. Scully
npj Materials Degradation 2, 1-9 (2018)PDF

Early stage of Oxidation of Mo3Si by in-situ environmental TEM
A. Gulec, X. X. Yu, M. Taylor, A. Yoon, J. M. Zuo, J. H. Perepezko, and L. D. Marks
Corrosion 74, 361-374 (2018)
PDF

2017

Stable MoSi2 nanofilms with controllable and high metallicity
L.-F. Huang and J. M. Rondinelli
Phys. Rev. Materials 1, 063001(R) (2017)PDF

Role of 2D and 3D defects on the reduction of LaNiO3 nanoparticles for catalysis
S. Singh, E. Prestat, L.-F. Huang, J. M. Rondinelli, S. J. Haigh and B. A. Rosen
Scientific Reports 7, 10080 (2017)PDF

Direct Observation of "Pac-Man" Coarsening
X. X. Yu, A. Gulec, A. Yoon, J. M. Zuo, P. W. Voorhees, and L. D. Marks
Nano Letters 17, 4661-4664 (2017).
PDF

Kinetics of Oxide Growth of Passive Films on Transition Metals (Fe,Cr,Ni)
K. Lutton and J. R. Scully
In production for Elsevier Encyclopedia of Interfacial Chemistry - Surface Science and ElectrochemistryPDF

Polarization Behavior of Active Passive Metals and Alloys
J. R. Scully and K. Lutton
In production for Elsevier Encyclopedia of Interfacial Chemistry- Surface Science and ElectrochemistryPDF

Electrochemical phase diagrams of Ni from ab-initio simulations: Role of exchange interactions on accuracy
Liang-Feng Huang and James M Rondinelli
J. Phys.: Condens. Matter 29, 475501 (2017)PDF

Improved Electrochemical Phase Diagrams from Theory and Experiment: The Ni-Water System and Its Complex Compounds
L.-F. Huang, M. J. Hutchison, R. J. Santucci, Jr., J. R. Scully, and J. M. Rondinelli
J. Phys. Chem. C 121, 9782-9789 (2017)PDF

Understanding multi-element alloy passivation in acidic solutions using operando methods
K. Lutton, K. Guieva, N. Ott, N. Birbilis, and J. R. Scully
Electrochemistry Communications 80, 44-47 (2017)PDF

Phase-field model of oxidation: Equilibrium
Q. C. Sherman and P. W. Voorhees
Physical Review E 95, 032801 (2017)PDF

Assessing the Corrosion of Multi-phase Mg-Al Alloys with High Al Content by Electrochemical Impedance, Mass-Loss, Hydrogen Collection, and ICP-OES Solution Analysis
L. G. Bland, L. C. Scully, and J. R. Scully
Corrosion 73, 526-543 (2017)PDF

Effect of Crystallographic Orientation on the Corrosion of Magnesium: Comparison of Film Forming and Bare Crystal Facets using Electrochemical Impedance and Raman Spectroscopy
L. G. Bland, K. Gusieva, and J. R. Scully
Electrochimica Acta 227, 136-151 (2017)PDF

An in situ kinetic study of brass dezincification and corrosion
P. Zhou, M.J. Hutchison, J.W. Erning, J.R. Scully, and K. Ogle
Electrochimica Acta 229, 141-154 (2017)PDF

Alternative Route to Silicene Synthesis via Surface Reconstruction on h-MoSi2 Crystallites
C. Volders, E. Monazami, G. Ramalingam, and P. Reinke
Nano Letters 17, 299-307 (2017)PDF

2016

Atomic electron tomography: 3D structures without crystals
J. Miao, P. Ercius, and S. J. L. Billinge
Science 353 (2016) PDF

Exploring the Effects of Intermetallic Particle Size and Spacing on the Corrosion of Mg-Al Alloys Using Model Electrodes
L. G. Bland, N. Birbilis, and J. R. Scully
Journal of the Electrochemical Society, 163, C895-C906 (2016)PDF

Growth of Ni and Ni-Cr alloy thin films on MgO(001): Effect of alloy composition on surface morphology
G. Ramalingam and P. Reinke
J. Appl. Phys. 120, 225302 (2016)PDF

Direct observation of incommensurate structure in Mo3Si
A. Gulec, X. Yu, M. Taylor, J. H. Perepezko, and L. D. Marks
Acta Crystallographica A 72, 660-666 (2016)PDF

Tunable negative thermal expansion in layered perovskites from quasi-two-dimensional vibrations
L.-F. Huang, X.-Z. Lu, and J.M. Rondinelli
Phys. Rev. Lett. 117, 115901 (2016)PDF

The anodic dissolution of copper alloys: Pure copper in synthetic tap water
P Zhou, MJ Hutchison, JR Scully and K Ogle
Electrochemica Acta 191, 549 (2016) PDF

An efficient ab-initio quasiharmonic approach for the thermodynamics of solids
Liang-Feng Huang, Xue-Zeng Lu, Emrys Tennessen and James M. Rondinelli
Computational Materials Science 120, 84 (2016) PDF

Simulations of Inorganic-Bioorganic Interfaces to Discover New Materials: Insights, Comparisons to Experiment, Challenges, and Opportunities
Heinz, H.; Ramezani-Dakhel, H.
Chem. Soc. Rev. 45, 412 (2016)* PDF

Adsorption of Biomolecules and Polymers on Silicates, Glasses, and Oxides: Mechanisms, Predictions, and Opportunities by Molecular Simulation
Heinz, H.
Curr. Opin. Chem. Eng. 11, 34 (2016)* PDF

Accurate Force Field Parameters and pH Resolved Surface Models for Hydroxyapatite to Understand Structure, Mechanics, Hydration, and Biological Interfaces
Lin, T. Z.; Heinz, H.
J. Phys. Chem. C 120, 4975-4992 (2016) PDF

2015

Localised corrosion: general discussion
G. Frankel, G. Thornton, S. Street, T. Rayment, D. Williams, A. Cook, A. Davenport, S. Gibbon, D. Engelberg, C. Örnek, A. Mol, P. Marcus, D. Shoesmith, C. Wren, K. Yliniemi, G. Williams, S. Lyon, R. Lindsay, T. Hughes, J. Lützenkirchen, S-T. Cheng, J. Scully, S. F. Lee, R. Newman, C. Taylor, R. Springell, J. Mauzeroll, S. Virtanen, S. Heurtault, and J. Sullivan
Faraday Disccusions, 180, 381 (2015) PDF

Corrosion Chemistry Closing Comments: Opportunities in Corrosion Science Facilitated by Operando Experimental Characterization Combined with Multi-Scale Computational Modelling
J.R.Scully
Faraday Discussions, 180, 577 (2015) PDF

Stifling of Crevice Corrosion and Repassivation: Cathode Area versus Controlled Potential Decreases Assessed with a Coupled Multi-Electrode Array
F. Bocher and J.R. Scully
Corrosion, 71, 1049 (2015) PDF

Grain rotation and lattice deformation during photoinduced chemical reactions revealed by in situ X-ray nanodiffraction
Huang, Bartels, Xu, Osterhoff, Kalbfleisch, Sprung, Suzuki, Takahashi, Blanton, Salditt and Miao
Nature Materials. 14, 691 (2015)* PDF

Electrochemical phase diagrams for Ti oxides from density functional calculations
Liang-Feng Huang and James M. Rondinelli
Physical Review B 92, 245126 (2015) PDF

Three-Dimensional Coordinates of Individual Atoms in Materials Revealed by Electron Tomography
R. Xu, C.-C. Chen, L. Wu, M. C. Scott, W. Theis, C. Ophus, M. Bartels, Y. Yang, H. Ramezani-Dakhel, M. R. Sawaya, H. Heinz, L. D. Marks, P. Ercius and J. Miao
Nature Materials 14 (11), 1099 (2015)* PDF

Submitted

Progress, Challenges, and Opportunities in Simulations of Inorganic-Bioorganic Interfaces and in Iterative Computational-Experimental Design of Bionanomaterials
H. Heinz, A. Garley, J. R. Gissinger, H. Ramezani-Dakhel, M. Sobani, T. Jamil, and N. Saikia*

*Partially supported by the MURI project.

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