September 4-8, 2016
LaFonda on the Plaza
Santa Fe, New Mexico, USA

Chairs:   H. Jain, Lehigh Univ.
  Professor Ryan O'Hayre, Colorado School of Mines, USA
  Professor Juergen Janek, Justus-Liebig-University Giessen, Germany
  Professor Yoshihiro Yamazaki, Kyushu University, Japan
  Dr. Anthony McDaniel, Sandia National Laboratories, USA

The articles for these proceedings are not peer-reviewed.

Please click on the PDF icon to view the presentation and the title to view the abstract.



Conference Program, Ryan O’Hayre, Juergen Janek, Yoshihiro Yamazaki, and Anthony McDaniel (Article)

Defect interaction in non-stoichiometric doped ceria from first principles, Steffen Grieshammer and Manfred Martin (Abstract)


Peroxide as a mechanism to accommodate excess oxygen, Robin Grimes and Simon Middleburgh (Abstract and Presentation)

Non-stoichiometries in the bulk and at boundaries, Joachim Maier (Abstract)

Ion insertion electrochemistry at the molecular and nano-scale, William Chueh (Abstract)

Potential energy landscape for oxygen vacancy dynamics in ceria-based solid electrolytes, Sangtae Kim (Abstract)

Surface reaction of nonstoichiometric oxide with oxygen gas, Shu Yamaguchi (Abstract)

Surface oxygen nonstoichiometry depends non-monotonically on biaxial strain in ultrathin ceria films, Chirranjeevi Balaji Gopal, Yezhou Shi, Sangchul Lee, Matteo Monti, Zixuan Guan, Hendrik Bluhm, and William Chueh (Abstract)

Surface Sr segregation behaviors in a model thin film perovskite cathode for solid oxide fuel cells, WooChul Jung, Bonjae Koo, Han Gil Seo, Hyunguk Kwon, and Jeong Woo Han (Abstract)

Resistive switching in highly disordered thin oxide films, Manfred Martin and Yoshitaka Aoki (Abstract)

Electrical properties of an amorphous zirconium oxide thin film and structure formation during crystallization, Ralph A. Henning, Thomas Leichtweiß, Ulrich Schürmann, Lorenz Kienle, and Jürgen Janek (Abstract)

Understanding oxygen anionic-electronic defects under high electric fields: Resistive switches devices, Jennifer L.M Rupp, Will Bowman, Sören Boyn, Roman Korobko, Felix Messerschmitt, Andreas Nenning, Rafael Schmitt, Sebastian Schweiger, and Eva Sediva (Abstract)

Solar thermochemical water splitting: Advances in materials and methods, Anthony McDaniel, Ryan O’Hayre, Jianhua Tong, Michael Sanders, Debora Barcellos, William Chueh, Chirranjeevi Balaji Gopal, Nadia Ahlborg, Christopher Wolverton, Antoine Emery, and James Miller (Abstract)

Two-step thermochemical solar-to-fuel efficiency computation of strontium and chromium doped lanthanum manganite perovskite oxides using CALPHAD, Alexander H. Bork, Jennifer L.M. Rupp, and Erwin Povoden-Karadeniz (Abstract)

Solar-driven thermochemical CO2 reduction using nonstoichiometric perovskite, Yoshihiro Yamazaki (Abstract)

Incorporating finite temperature into materials by design for nonstoichiometric complex functional oxides, Ann Deml, Aaron Holder, Ryan O’Hayre, and Vladan Stevanović (Abstract)

Driving the solar thermal reforming of methane via a nonstoichiometric ceria redox cycle, Jonathan Scheffe, Kent Warren, Julie Reim, Richard Carrillo, David Hahn, Ben Greek, and Kelvin Randhir (Abstract)

Cathode materials for protonic ceramic fuel cells: Bulk defect chemistry and surface reaction kinetics, Rotraut Merkle (Abstract)

Pressure-induced defects in zirconates, Hitoshi Takamura, Yushi Ohno, Kazutoshi Nakajima, Akimitsu Ota, and Itaru Oikawa (Abstract)

First principles calculations of defect clustering in acceptor-doped BaZrO3, Akihide Kuwabara, Craig A. J. Fisher, Yuji Okuyama, and Yoshihiro Yamazaki (Abstract)

Comparing the electrical and protonic conductivity of mesoporous and nanocrystalline thin films of ceria-zirconia solid solutions, Matthias T. Elm, Kathrin Michel, Matthias Kleine-Boymann, Jürgen Janek, Christian Reitz, and Torsten Brezesinski (Abstract)

Tailoring the properties of a-site substituted Ba1-xGd0.8La0.2+xCo2O6-δ, Einar Vøllestad, Ragnar Strandbakke, David Wragg, Sabrina Sartori, and Truls Norby (Abstract)

Chemistry of hydride ion and proton in anion-encaging crystals: Mayenite and apatite, Katsuro Hayashi (Abstract)

Anion diffusion in mixed-anionic perovskite systems, Hiroshi Kageyama (Abstract)

NASICON materials - a long neglected class of solid electrolytes, Frank Tietz, Qianli Ma, Marie Guin, S. Naqash, and O. Guillon (Abstract)

Importance of interfaces in hybrid perovskite solar cells, Joseph Berry, Jeff Blackburn, Jeff Chirsitians, Anne-Marie Dowgiallo, Andrew Ferguson, Rachelle Ihly, Zhen Li, Joseph Luther, Mengjin Yang, Philip Schulz, Noah Stanton, Obadiah Reid, Maikel van Hest, and Kai Zhu (Abstract)


Detection and relevance of ion conduction in hybrid organic-inorganic halide perovskites for photovoltaic applications, Alessandro Senocrate, Tae-Youl Yang, Giuliano Gregori, Norman Pellet, Michael Grätzel, and Joachim Maier (Abstract and Presentation)

Local heterogeneity and radiative efficiency in hybrid perovskite thin films, David Ginger (Abstract)


Leveraging off-stoichiometry to defeat n-type degeneracy in zinc tin nitride, Angela N. Fioretti, Andriy Zakutayev, Eric S. Toberer, and Adele Tamboli (Abstract and Presentation)

Developing new functional TCs, Lauren Garten, Thomas Gennett, Paul Ndione, Maikel van Hest, Shruti Aggarwal, Ragiv Singh, Stephan Lany, John Perkins, David Ginley, Mike Toney, Laura Schelhas, Joel Ager, and Cynthia Lo (Abstract)

From defects to alloys: Computational design of non-stoichiometric materials, Stephan Lany (Abstract)


A structural perception about intrinsic point defects in nonstoichiometric compound semiconductors, Susan Schorr (Abstract and Presentation)


Order, disorder and stability in Be intermetallics for fusion applications, Robin Grimes, Matthew Jackson, Patrick Burr, and Simon Middleburgh (Abstract and Presentation)

Harnessing non-stoichiometry and disorder in thermoelectric materials, Eric Toberer, Brenden Ortiz, Robert McKinney, Vladan Stevanovic, Prashun Gorai, Phil Parilla, David Ginley, Stephan Lany, Sebastian Siol, and Andriy Zakutayev (Abstract)

Structural influences in thermoelectric materials, Wolfgang Zeier (Abstract)

Integrating high-throughput computations and experimental knowledge to advance design and discovery of novel functional materials, Vladan Stevanović (Abstract)


The effect of extended strain fields on point defect scattering, Brenden R. Ortiz, Haowei Peng, Philip Parilla, Stephan Lany, Armando Lopez, and Eric S. Toberer (Abstract and Presentation)

Thermopower and conductivity of aerosol deposited BaFe1-xTaxO3-δ films, Murat Bektas, Thomas Stöcker, Gunter Hagen, and Ralf Moos (Abstract)

Control of defects for optimizing performance in thermoelectric alloys, G. Jeffrey Snyder (Abstract)

Structure formation and electrical properties of thin films: The Ce-Ti-O system, Ralph Andreas Henning, Thomas Leichtweiß, and Jürgen Janek (Abstract)

The effect of cluster reconfiguration and non-stoichiometry on uranium vacancy migration in UO2, Michael WD Cooper, Simon C. Middleburgh, and Robin W. Grimes (Abstract)

Stoichiometry relaxation in oxides with mobile oxygen vacancies, protons and holes: Temperature dependence and trapping effects, Rotraut Merkle, Reihaneh Zohourian, Daniel Poetzsch, and Joachim Maier (Abstract)


Synthesis and sintering of ZrC1-x powders with variable stoichiometry (0, Eugenio Zapata-Solvas, Dhan-Sham Rana, Enrique Jimenez-Melero, Na Ni, Ian Farnan, and William Edward Lee (Abstract)

Li distribution in the ionic conductor Li1+xAlxTi2-x(PO4)3 with 0 ≤ x ≤ 0.6 studied by neutron diffraction, E. Dashjav, Q. Ma, F. Tietz, and G. Redhammer (Abstract)

Environmental monitoring of CO2 concentration flows with novel fast Li-Garnet based electrochemical sensor, Jennifer LM Rupp, Michal Struzik, Inigo Garbayo, and Reto Pfenninger (Abstract)

Promissing cerium-doped barium manganate perovskite for solar thermochemical hydrogen production, Débora R. Barcellos, Michael Sanders, Jianhua Tong, and Anthony McDaniel (Abstract)