Symposium DS01-Modern Materials Thermodynamics

Thermodynamics is a unifying discipline across all of materials science and engineering, providing a guiding theoretical framework to understand materials synthesis, reactivity, compatibility, and degradation. This symposium provides a forum for the materials community to discuss and share advances in experimental, computational, and theoretical materials thermodynamics—both fundamental developments as well as applications of thermodynamics in the synthesis, design, and development of advanced materials. Invited speakers will discuss the values and limitations of different experimental, computational and theoretical approaches in materials thermodynamics; as well as future innovations needed to integrate multi-modal approaches to better quantify equilibrium and non-equilibrium processes in materials. Of particular interest are innovations in experimental techniques to probe thermochemical data in complex materials that include nanoscale and macroscale heterogeneities, disorder, anharmonicity, compositional gradients, multiple elements, etc. Experimental advances will be juxtaposed with developments in computational thermodynamics; such as new DFT functionals, machine-learning of thermochemical data, large-scale thermodynamics databases, Calculation of Phase Diagrams (CALPHAD), uncertainty quantification. Rational strategies for the synthesis and persistence of metastable or non-equilibrium phases under extreme conditions or imposed thermodynamic field variables (such as stress, electromagnetic fields, surface area, electrochemical potentials, irradiation, etc.), will be discussed as novel strategies to control and manipulate matter.

Topics will include:

Advances in experimental calorimetry, electrochemical measurements, synchrotron/neutron characterization of lattice dynamics, phonon anharmonicity.
Calculation of Phase Diagrams (CALPHAD), thermochemistry databases, machine-learning approaches in thermochemistry, uncertainty quantification
Stability under extreme or far-from-equilibrium conditions, such as high pressure, reactive sputtering, hydrothermal synthesis.
Design, synthesis, persistence, and functionality of metastable and non-equilibrium materials.
Energetics of point and line defects, surface and interfacial energies, and their role in materials synthesis and functionality
Role of entropy in the design, discovery and development of advanced modern functional materials
Innovations in thermodynamics education, pedagogy and curriculum design.

Invited Speakers:

Igor Abrikosov (Linköping University, Sweden)
Christina Birkel (Arizona State University, USA)
Gerbrand Ceder (University of California, Berkeley, USA)
Long-Qing Chen (The Pennsylvania State University, USA)
Stefano Curtarolo (Duke University, USA)
Brent Fultz (California Institute of Technology, USA)
Sharon Glotzer (University of Michigan, USA)
Xiaofeng Guo (Washington State University, USA)
Tilmann Hickel (Max Planck Institute for Iron Research, Germany)
In-Ho Jung (Seoul National University, Republic of Korea)
Maik Lang (University of Tennessee, USA)
Zi-Kui Liu (The Pennsylvania State University, USA)
Scott McCormack (University of California Davis, USA)
Jamie Neilson (Colorado State University, USA)
Greg Olson (Massachusetts Institute of Technology, USA)
Beth Opila (University of Virginia, USA)
John Perdew (Temple University, USA)
Alexander Pisch (Science and Engineering of Matierals and Processes, Grenoble Alpes, France)
Klaus Richter (University of Vienna, Austria)
Hans Seifert (Karlsruhe Institute of Technology, Germany)
Michael Toney (University of Colorado Boulder, USA)
Irina Uspenskaya (Lomonosov Moscow State University, Russian Federation)
Axel van de Walle (Brown University, USA)
Anton Van der Ven (University of California, Santa Barbara, USA)
Jesus Velazquez (University of California, Davis, USA)
Ji-Cheng Zhao (University of Maryland, USA)
Stacey Zones (Chevron, USA)

Symposium Organizers

Wenhao Sun

University of Michigan

Department of Materials Science and Engineering

USA

Alexandra Khvan

National Research Technological University

Thermochemistry of Materials SRC

Russian Federation

Alexandra Navrotsky

Arizona State University

Navrotsky Eyring Center for Materials of the Universe

USA

Richard Otis

NASA Jet Propulsion Laboratory

USA

Topics

calorimetry Education machine learning materials genome modeling nucleation & growth phase equilibria phase transformation thermodynamics