Chemistry and Physics of Materials Committee

Technical Programming

2018 TMS Annual Meeting & Exhibition: Computational Materials Science and Engineering for Nuclear Energy: Organized by Haixuan Xu; Michael Tonks; Blas Uberuaga; James Morris

This symposium will highlight current computational materials science and engineering efforts for nuclear reactors in the United States and abroad. High neutron flux, thermal and chemical gradients, and corrosive environments cause significant degradation in the chemical and mechanical properties of materials. Enhanced radiation resistance of structural materials and nuclear fuels are needed to overcome technological challenges necessary for future nuclear systems. This symposium seeks abstracts that apply�atomistic and mesoscale simulations to discover, understand, and engineer the macroscale performance of fission/fusion reactor materials, including fuel, cladding, and structural materials. This symposium will also consider multiscale modeling efforts that bridge length and time scales in order to better connect simulation results with experimental data for predictive model validation. It will also highlight validation of all relevant models, as well as uncertainty quantification. Finally, the application of ICME approaches to use modeling and simulation to better understand structure-property relationships, their associated links with performance, and their application to designing future reactor concepts and materials is also desired. Some examples include: • Modeling and simulation of materials behavior under extreme environments – radiation, corrosion, stress and temperature, including radiation effects, phase stability, fuel-clad interactions, fission product behavior. • Modeling and simulation of model materials to uncover fundamental behavior�that affects material performance in radiative environments. • Developing improved material models for LWR fuel and cladding. • Modeling and simulation of new fuel materials including metal, silicide, and nitride fuels. • Modeling and simulation of new cladding materials, such as silicon carbide, coated zirconium alloys, or FeCrAl. • Development and integration of computational tools, methods, and databases for reactor structural material design. Uncertainty quantification and validation of all the applications listed above.

2018 TMS Annual Meeting & Exhibition: Computational Thermodynamics and Kinetics: Organized by Elif Ertekin; Shawn Coleman; Brent Fultz; Richard Hennig; Suveen Mathaudhu

The ability to compute thermodynamic and kinetic properties and their effect on material response is rapidly transforming the field of materials science and engineering. Since 2001, this ongoing TMS symposium has highlighted advances in the tools and applications of computational thermodynamics and kinetics, from the atomic to macroscale, and including applications to materials design, synthesis, processing, and service. This year, we continue to welcome submissions relating to novel developments and applications of computational thermodynamics and kinetics methods, as well as the use of established computational thermodynamics and kinetics methods, to explore new phenomenon and materials. This symposium will cover topics that provide new insights into the properties of materials, expand our understanding of materials design, processing, and optimization, or guide the discovery of fundamentally new materials. Topics of choice for this year include: - Computational modeling exploring the thermodynamics and kinetics of heterogenous chemical reactions at surfaces and interfaces, with a focus on electrochemistry and catalysis. - Computational techniques to model extended timescales to understand the kinetics of microstructure evolution and secondary phase transitions. - Developments in computational techniques for the thermodynamics and kinetics of diffusion, defect properties, and phase transformations in materials - Thermodynamic and kinetic modeling approaches for materials discovery and design

2018 TMS Annual Meeting & Exhibition: Thermo-mechanical Response of Materials with Special Emphasis on In-situ Techniques: Organized by Amit Pandey; Sanjit Bhowmick; Jeff Wheeler; Mar�a Teresa P�rez Prado; Dongchan Jang; Robert Wheeler; Josh Kacher

The focus of this symposium is to discuss current research and key developments in techniques and experimental methods to measure thermo-mechanical properties of materials in-situ and ex-situ in application-orientated environments. These environments may include, but are not limited to high temperature, cryogenic temperature, electrical and magnetic field, gas, radiation, chemical, pressure extremes, and humidity. In situ mechanical testing using SEM, TEM, AFM, Raman, synchrotron, X-ray, IR, and FTIR observation techniques during testing are becoming increasingly popular for studying mechanical behavior of materials. Many such techniques have been developed to probe material response to stimuli across nano- to macro-length scales. The intent of the symposium is to provide a forum for researchers from national laboratories, academia, and industry to discuss research progress in the area of in operando and/or in-situ mechanical testing for nanomechanical studies, and to accelerate the development and acceptance of innovative materials and testing techniques. Topics include: 1. Development of instruments and experimental methodology for in-situ techniques and/or testing at non-ambient conditions. 2. Mechanics of deformation of high-temperature materials, high-strength materials, thin films, 1D, 2D, and other low-dimension nanostructures, and interfaces. 3. Imaging and analytical techniques to correlate microstructure, defects, crystal orientation, and strain field with mechanical properties. 4. Microstructural observations using in situ techniques across length scales.

2017 TMS Annual Meeting & Exhibition: Ceramic Materials for Nuclear Energy Research and Applications: Organized by Xian-Ming Bai; Yongfeng Zhang; Maria Okuniewski; Donna Guillen; Marat Khafizov; Thierry Wiss

Nuclear energy is an essential element of a clean energy strategy, avoiding greenhouse gas emissions of over two billion tons per year. Ceramic materials play a critical role in nuclear energy research and applications. Nuclear fuels, such as uranium dioxide (UO2) and mixed oxide (MOX) fuels, have been widely used in current light water reactors (LWRs) to produce about 15% of the electricity in the world. Silicon carbide (SiC) is a promising accident-tolerant cladding material and is under active research studies. Some oxide ceramics have been proposed for novel inert matrix fuels or have been extensively studied as waste forms for the immobilization of nuclear waste. Moreover, ceramics are under active studies for fusion reactor research. This symposium focuses on experimental and computational studies of ceramics for nuclear energy research and applications. Both practical reactor materials and surrogate materials are of interest. The topics of interest include but are not limited to: defect production and evolution; mobility, dissolution, and precipitation of solid, volatile, and gaseous fission products; changes in various properties (e.g., thermal conductivity, volume swelling, mechanical properties) induced by microstructural evolution; and radiation-induced phase changes. Experimental studies using various advanced characterization techniques for characterizing radiation effects in ceramics are of particular interest. The irradiation techniques such as laboratory ion beam accelerators, research and test reactors, as well as commercial nuclear power reactors are all of interest. Computational studies across different scales from atomistic to the continuum are all welcome. Contributions focused on novel fuels such as doped UO2, high density uranium fuels like uranium nitrides and silicides, and coatings for accident-tolerant fuel claddings are also encouraged. This symposium is intended to bring together national laboratory, university, and nuclear industry researchers from around the world to discuss the current understanding of the radiation response of ceramics through experiment, theory and multi-scale modeling. Topic 1: Experimental characterization of non-irradiated and irradiated oxide ceramics Topic 2: Multi-scale modeling on microstructure evolution and physical properties in ceramics Topic 3: Thermal-mechanical properties of oxides for nuclear energy Topic 4: Non-oxide ceramics for nuclear energy Topic 5: Nanostructured ceramics for nuclear energy (joint topic with "Nanostructured materials for nuclear applications II")

2017 TMS Annual Meeting & Exhibition: Computational Methods and Experimental Approaches for Uncertainty Quantification and Propagation, Model Validation, and Stochastic Predictions: Organized by Francesca Tavazza; Richard Hennig; Li Ma; Shawn Coleman; Jeff Doak; Fadi Abdeljawad

Experimental measurements exhibit a certain degree of uncertainty that is described by their precision and accuracy. The same holds true for computational results; because, similarly to the limitation of measuring instruments, all models behind simulation methodologies have limitations. Traditionally, computational approaches, like density functional theory (DFT), empirical energy models, phase field, finite element, etc., have not focused attention to uncertainty, and thus report results without error bars. However in recent years, stochastic computational techniques and data analysis methods have advanced the study of materials in a wide variety of fields. To be interpreted correctly, simulation results obtained using computational methodologies at any length scale need a careful evaluation of their uncertainties. Furthermore, a way to evaluate the predictability of simulation techniques is to validate their findings using other, experimental or computational, approaches. This symposium will focus on advances in stochastic methods, computational methodology validation, as well as uncertainty evaluation for both experimental and computational approaches at various length scales. The goal of the symposium is to cover these research topics in an interdisciplinary approach, which connects theory and experiment, with a view towards materials applications. There are 4 sessions planned covering: There are 4 sessions planned covering: (1) advancements in stochastic methodologies (for material discovery), (2) validation and uncertainty evaluation for quantum-mechanical and classical approaches, (3) validation and uncertainty evaluation for finite element and multiscale modeling (effect of chosen constitutive equations, meshing, element types, coupling methods etc.), (4) experimental techniques for uncertainty evaluation and propagation.

2017 TMS Annual Meeting & Exhibition: Computational Thermodynamics and Kinetics: Organized by Niaz Abdolrahim; Stephen Foiles; James Morris; Raymundo Arroyave

The ability to compute thermodynamic and kinetic properties and their effect on material response is rapidly transforming the field of materials science and engineering. Since 2001, this ongoing TMS symposium has highlighted advances in the tools and applications of computational thermodynamics and kinetics, covering from the atomic to macroscale, and including applications to materials design, synthesis, processing and service. This year we continue to welcome submissions relating to novel developments and applications of computational thermodynamics and kinetics methods, as well as the use of established computational thermodynamics and kinetics methods, to explore new phenomenon and materials. This symposium will cover topics that provide new insights into the properties of materials, expand our understanding of materials design, processing, and optimization, or guide the discovery of fundamentally new materials. Topics of choice for this year include, but are not limited to: • Advancements in computational techniques in thermodynamics and kinetics of defects, phase transformations, and microstructural evolution. • Multiscale modeling and experimental validation of thermodynamics and kinetics, particularly associated with environmentally assisted fracture, i.e., corrosion, oxidation, grain boundary segregation and embrittlement. • Computational modeling and experimental validation of processes driven by interfaces and grain boundaries.

2016 TMS Annual Meeting & Exhibition: Computational Thermodynamics and Kinetics: Organized by Dane Morgan; Shawn Coleman; Xiang-Yang Liu; Chris Wolverton

The ability to compute thermodynamic and kinetic properties is rapidly transforming the field of materials science and engineering. Since 2001 this ongoing TMS symposium has highlighted advances in the tools and applications of computational thermodynamics and kinetics (CT&K), covering from the atomic to macroscale, and including applications to materials design, synthesis, processing and service. This year we continue to welcome submissions relating to novel developments and applications of CT&K methods as well as the use of established CT&K methods to explore new phenomenon and materials. We also encourage submissions that help grow the ability of CT&K to impact the materials industry. These might include, but are not limited to, new understanding, new tools to design, develop, and optimization materials, and computational approaches to guide materials synthesis and control materials degradation. Topics of choice for this year include, but are not limited to: • Molecular and mesoscale computations of thermodynamic, diffusion and defect properties of materials, including both structural and functional materials. • Advances in computational tools for thermodynamic and kinetic assessments and predictions. • Thermodynamics and kinetics for materials discovery, design, and synthesis.

2015 TMS Annual Meeting & Exhibition: Computational Modeling and Stochastic Methods for Materials Discovery and Properties: Organized by Richard Hennig; Francesca Tavazza; Dallas Trinkle; Mikhail Mendelev; Adri van Duin

Advances in theoretical understanding, algorithms and computational power are enabling computational tools to play an increasing role in materials discovery, development and optimization. For example, recently developed data mining techniques, genetic algorithms, machine-learning approaches, and predictive empirical potentials enable the “virtual synthesis” of novel materials, with their properties being predicted on a computer before ever being synthesized in a laboratory. Stochastic computational techniques and data analysis methods play an increasing role in materials characterization, design, and optimization. Large-scale computations for complex materials, that are needed to guide and complement novel experiments benefit from reliable empirical energy models. This symposium will cover recent applications and methodological developments at the frontier of computational materials science, ranging from quantum-level prediction to macro-scale property optimization, to stochastic methods for materials optimization and analysis. The goal is to cover basic research topics in an interdisciplinary approach, which connects theory and experiment, with a view towards materials applications. Of particular interest is computational and theoretical work that features a strong connection to experiment. Topics: • First principles materials discovery • Optimization algorithm to search the structure-composition design space • Data mining techniques, genetic algorithms, neural networks, cluster expansions, and machine-learning algorithms for structures, properties, and processing • Bayesian statistics based systems analysis • Development of empirical and semi-empirical energy models • Innovations that improve accuracy and efficiency of computational materials design Planned sessions: • Stochastic methods in materials discovery and characterization • Optimization, validation, and application of empirical potentials • Computational methods and applications for materials discovery • Computational modeling for materials characterization and design

2015 TMS Annual Meeting & Exhibition: Computational Thermodynamics and Kinetics: Organized by Richard Hennig; Francesca Tavazza; Maryam Ghazisaeidi; Vidvuds Ozolins

This ongoing TMS symposium series focuses on computational thermodynamics and kinetics of microstructural evolution in materials during synthesis, processing and in service. The goal of the symposium is to bring together experts in computational and experimental methods to assess the current status of the development and integration of computational methods, models, and simulation techniques at different time and length scales and applying these tools, in conjunction with critical experimentation, for materials discovery, development and optimization. In addition to a fundamental understanding of the mechanisms underlying microstructure development, attention will also be given to applications practical to computer-aided engineering of advanced structural and functional materials and recent advances in computational methods and algorithms for microstructure modeling. Six sessions are anticipated with a number of invited speakers for each session. Topics of choice for this year are, but not limited to: • Density functional computations of thermodynamic, diffusion and defect properties of materials • Modeling and characterization of interfaces and surfaces of materials • Thermodynamics, kinetics, and multiscale modeling of precipitate microstructure evolution • Computational tools specific to thermodynamic and kinetic assessments and predictions, e.g. CALPHAD

2015 TMS Annual Meeting & Exhibition: Frustrated Ferroic Materials: Organized by Michael Manley; Raymundo Arroyave; Navdeep Singh

Mission Statement: The purpose of this symposium is to bring to the fore very recent and exciting developments related to frustration (i.e.the onset of a glassy-like state) of ferroic degrees of freedom (strain, polarization, magnetization) that result from the interplay between disorder and phase instability. The symposium will bring together experts in the theory, simulation and experimental characterization of frustration in different classes of functional materials. The ultimate goal of the present symposium is to discover commonalities as well as key differences in the underlying physics responsible for the frustration of ferroic phase transitions as a way to better understand and exploit these phenomena. Background: There exists a broad class of functional materials where interplay of disorder and phase instability “frustrates” the active phase transition resulting in the formation of inhomogeneous nanoregions and frequency dependent relaxation behavior. Relaxor ferroelectrics, which are currently utilized in medical ultrasonics and military sonar, develop electrically polar nanoregions hundreds of degrees above the expected ordering temperature. Fluctuations of these polar nanoregions are also thought to be responsible for the frequency dependent relaxation behavior. More recently, a new class of shape memory alloys, commonly called “strain glasses”, has emerged with behavior that in many respects parallels the classic relaxor ferroelectrics. For example, they exhibit precursor nanoregions and frequency dependent relaxation behavior. Furthermore, the displacive “parent” transitions in both cases exhibit soft-phonon precursors. The experimental approaches and model construction for both problems also have considerable overlap, although there are fundamental differences related to the nature and behavior of the ‘quenched’ random fields that are theorized to be responsible for the slow relaxation behavior. In the case of relaxor ferroelectrics, the general picture of how polar nanoregions become quenched by interacting with the random electric field is built on an analogy with magnetic spin glasses. Similar models have been put forward to explain frustration in their strain glass counterparts. Thus, studies of magnetic frustrated systems can shed light on the nature of the other frustrated ferroic states. Description of Symposium: In this symposium, we propose to bring together different facets of this topic together in a single symposium that includes four distinct sessions over a two-day period: 1. General theory of frustration 2. Relaxor Ferroelectrics 3. Strain Glasses 4. Magnetic Glasses The sessions are expected to consist of invited and contributed talks on theoretical, computational and experimental aspects of frustration in ferroic systems and will include works on the phase stability, kinetics, relaxation behavior as well as the effect of frustration on the functional properties of the materials.

2015 TMS Annual Meeting & Exhibition: Micromechanics of Structurally Inhomogeneous Materials: An FMD Symposium in Honor of Armen Khachaturyan: Organized by Long Qing Chen; Mark Asta; Yunzhi Wang; Raymundo Arroyave; Yongmei Jin; Yann Le Bouar

To celebrate the 80th birthday and life-long contributions of Professor Armen G. Khachaturyan over the past 50 years and to discuss the current status and recent advances in research areas in which Armen Khachaturyan have made seminal contributions, which include: - Theory of phase transformations in metal and ceramic systems - Thermodynamics and kinetics of alloy phase decomposition and ordering - Thermodynamics and kinetics of martensitic and ferroelastic transformations - Thermodynamics and kinetics of domain structure evolution in ferrorelectrics and ferromagnetics - Micromechanics of structurally inhomogeneous materials - Theory of coherent structural domains - Phase Field modeling of multi-dislocation systems in plastic deformation - Computer simulation of microstructure evolution of complex coherent multi-phase systems - Concentration Wave approach to statistical thermodynamics of metal and ceramic systems - Diffraction and electron microscopy

2015 TMS Annual Meeting & Exhibition: New Horizons for Mechanical Spectroscopy in Materials Science: Organized by Nicol�s Mujica; Michael Demkowicz; Fernando Lund; Alfredo Caro

Mechanical spectroscopy investigates materials behavior using acoustic techniques. It saw its heyday in the ‘60s and ‘70s, but recent advances in measurement, modeling, and characterization open up new possibilities in this field. Novel techniques such as Resonant Ultrasound Spectroscopy (RUS) and AFM-based local acoustic measurements enable high precision investigations of previously inaccessible phenomena. Atomistic and mesoscale modeling, high-resolution microscopy, and modern microstructure characterization methods offer new approaches for interpreting acoustic data. Judicious integration of measurement, modeling, and characterization may transform classical mechanical spectroscopy into a powerful tool for investigating the micromechanisms of material behavior. This symposium will address emerging opportunities for applications of mechanical spectroscopy in materials science. Special emphasis will be given to new mechanical spectroscopy techniques, integration of mechanical spectroscopy with materials modeling, and applications to complex solids. Topics to be covered include, but are not limited to: - New or improved mechanical spectroscopy techniques, including RUS, Raman and Brillouin Scattering, AFM, and nano-indentation characterization - Interpretation of mechanical spectroscopy data using atomistic and mesoscale models - Validation of atomistic and mesoscale models using mechanical spectroscopy - Characterization of defect densities, microstructures, and internal damage using mechanical spectroscopy - In situ techniques to characterize deformation and micro-structural evolution - Applications to complex materials, such as amorphous solids, nanocomposites, metamaterials, and soft matter Invited speakers will include: - Michael Atzmon, The University of Michigan - Erik Bitzek, Friedrich-Alexander-Universit�t Erlangen-N�rnberg - Michael Carpenter, University of Cambridge - Chiara Daraio, ETH Z�rich - Masahiko Hirao, Osaka University - Liping Huang, Rensselaer Polytechnic Institute - David Hurley, Idaho National Laboratory - Michael Greenfield, University of Rhode Island - Albert Migliori, Los Alamos National Laboratory - John Page, University of Manitoba - Ricardo Schwarz, Los Alamos National Laboratory - Anne Tanguy , University Lyon I

2015 TMS Annual Meeting & Exhibition: Polycrystalline Materials: Bringing Together Experiments, Simulations, and Analytic Theories: Organized by Dana Z�llner; Douglas Medlin; Dmitri Molodov

The control of polycrystalline grain microstructures of solid materials through processing is crucial to improve their properties, such as strength, toughness and electrical conductivity. This symposium will focus on the understanding and prediction of the thermodynamics and kinetics of grain microstructures during recovery, recrystallization, and grain growth. Recent advances in computational hardware and numerical algorithms have opened up new possibilities for theoretical investigations of these phenomena as they occur in real specimens: namely, in 3D. Moreover, ongoing experimental developments including, atomic resolution methods, orientational imaging, and advanced in situ techniques, are providing quantitative insights and data concerning the development of grain structure and motion of individual boundaries that can further inform and validate the theoretical and modeling approaches. We invite contributions that address these issues and current advances in the field, particularly those that aim to bridge the remaining gaps between experiment and theory.

2015 TMS Annual Meeting & Exhibition: Sustainable Energy and Layered Double Hydroxides: Organized by Andrew Gomes; Christian Ruby

Layered Double Hydroxides (LDHs) can play significant roles in catalysis, medical science, drug synthesis, separation technology, and nanocomposite materials engineering. Due to the flexibility of changing the nature and the identity of both the cations and anions of an LDH, its range of applications is getting wider with improvised structural configurations. Sustainable energy systems are one of those areas where LDH can work quite efficiently. This symposium will invite research works of the above areas both in synthesis and characterization, and/or performance-wise. Additionally, research on pollution remediation of air, water, and soil will also be considered that will exhibit its importance to environmental sustainability.