Publications

Publications

Honest disagreement is often a good sign of progress
Gandhi

Executive Summary (PDF)

Program Overview (PDF)

2019

Thermodynamics of solute capture during the oxidation of multicomponent metals
Q. C. Sherman, P. W. Voorhees, and L. D. Marks
Acta Materialia 181, 584-594 (2019)

Future Frontiers in Corrosion Science and Engineering, Part II: Managing the Many Stages of Corrosion
J. R. Scully
Corrosion 75, 123-125 (2019)

Revisiting the effects of molybdenum and tungsten alloying on corrosion behavior of nickel-chromium alloys in aqueous corrosion
K. Lutton Cwalina, C. R. Demarest, A. Y. Gerard, and J. R. Scully
Current Opinion in Solid State & Materials Science 23, 129-141 (2019)

In Operando Analysis of Passive Film Growth on Ni-Cr and Ni-Cr-Mo Alloys in Chloride Solutions
K. Lutton Cwalina, H. M. Ha, N. Ott, P. Reinke, N. Birbilis, and J. R. Scully
J. Electrochem. Soc. 166, C3241-C3253 (2019)

Reliable electrochemical phase diagrams of magnetic transition metals and related compounds from high-throughput ab initio calculations
L.-F. Huang and J. M. Rondinelli
npj Materials Degradation 3, 26 (2019)

Modeling Corrosion with Fist-Principles Electrochemical Phase Diagrams
L.-F. Huang, J. R. Scully, J. M. Rondinelli
Ann. Rev. Mater. Res. 49, 53-77 (2019)

Early-stage NiCrMo oxidation revealed by cryo-transmission electron microscopy
A. Y. W. Lin, A. Müller, X. X. Yu, A. M. Minor, and L. D. Marks
Ultramicroscopy 200, 6-11 (2019)

Reaction pathways in the oxidation and pesting of molybdenum disilicide MoSi₂ studied with scanning tunneling microscopy and spectroscopy
C. Volders and P. Reinke
Surf. Sci. 681, 134-142 (2019)

Morphological stability of steady-state passive oxide films
R. Ramanathan and P. W. Voorhees
Electrochimica Acta 303, 1-17 (2019)

New Insights on the Role of Chloride During the Onset of Local Corrosion: TEM, APT, Surface Energy, and Morphological Instability
X. X. Yu, A. Gulec, K. Lutton, J. R. Scully, and L. D. Marks
Corrosion 75, 616-627 (2019)

Combining the Physics of Metal/Oxide Heterostructure, Interface Dipole, Band Bending, Crystallography and Surface State to Understand Heterogeneity Contrast in Oxidation and Corrosion
X. X. Yu and L. Marks
Corrosion 75, 152-166 (2019)

2018

From Alloy to Oxide: Capturing the Early Stages of Oxidation on Ni-Cr (100) Alloys
W. H. Blades and P. Reinke
ACS Appl. Mater. Interfaces 10, 43219-43229 (2018)

Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential
I. L. Geada, H. Ramezani-Dakhel, T. Jamil, M. Sulpizi, and H. Heinz
Nat. Commun. 9, 716 (2018)

Nonequilibrium Solute Capture in Passivating Oxide Films
X. X. Yu, A. Gulec, Q. Sherman, K. Lutton Cwalina, J. R. Scully, J. H. Perepezko, P. W. Voorhees, and L. D. Marks
Phys. Rev. Lett. 121, 145701 (2018)

Quantitative characterization of high temperature oxidation using electron tomography and energy-dispersive X-ray spectroscopy
J. Zhou, M. Taylor, G. A. Melinte, A. J. Shahani, C. C. Dharmawardhana, H. Heinz, P. W. Voorhees, J. H. Perepezko, K. Bustillo, P. Ercius, and J. Miao
Scientific Reports 8, 10239 (2018)

Structure Dependent Phase Stability and Thermal Expansion of Ruddlesden-Popper Strontium Titanates
L.-F. Huang, N. Z. Koocher, M. Gu, and J. M. Rondinelli
Chem. Mater. 30, 7100-7110 (2018)

Solute Capture and Doping of Al in Cu₂O: Corrosion, Tarnish Resistance, and Cation Release of High-Purity Cu-Al Alloys in Artificial Perspiration
M. J. Hutchison and J. R. Scully
J. Electrochem. Soc. 165, C689-C702 (2018)

Computational materials design of a corrosion resistant high entropy alloy for harsh environments
P. Lu, J. E. Saal, G. B. Olson, T. Li, O. J. Swanson, G. S. Frankel, A. Y. Gerard, K. F. Quiambao, J. R. Scully
Scripta Materialia 153, 19-22 (2018)

Repassivation Behavior of Individual Grain Facets of Dilute Ni-Cr and Ni-Cr-Mo Alloys in Acidified Chloride Solution
K. Gusieva, K. Lutton Cwalina, W. H. Blades, G. Ramalingam, J. H. Perepezko, P. Reinke, and J. R. Scully
J. Phys. Chem. C 122, 19499-19513 (2018)

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 122, 14996-15009 (2018)

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)

In Situ Observations of Early Stage Oxidation of Ni-Cr and Ni-Cr-Mo Alloys
X.-X. Yu, A. Gulec, C. M. Andolina, E. J. Zeitchick, K. Gusieva, J. C. Yang, J. R. Scully, J. H. Perepezko and L. D. Marks
Corrosion 74, 939-946 (2018)

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)

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

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)

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)

2017

Nanoparticle decoration with surfactants: Molecular interactions, assembly, and applications
H. Heinz, C. Pramanik, O. Heinz, Y. Ding, R. K. Mishra, D. Marchon, R. J. Flatt, I. Estrela-Lopis, J. Llop, S. Moya, and R. F. Ziolo
Surf. Sci. Rep. 72, 1-58 (2017)

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

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)

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).

Kinetics of Oxide Growth of Passive Films on Transition Metals
K. Lutton and J. R. Scully
In production for Elsevier Encyclopedia of Interfacial Chemistry - Surface Science and Electrochemistry

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 Electrochemistry

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)

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)

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)

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

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)

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)

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)

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)

2016

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

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)

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)

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)

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)

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

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)

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)*

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)*

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)

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)

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)

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)

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)*

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

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)*

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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Honest disagreement is often a good sign of progress Gandhi

Executive Summary (PDF) Program Overview (PDF)