Chemistry and Physics of Materials Committee

Technical Programming

2022 TMS Annual Meeting & Exhibition: Computational Thermodynamics and Kinetics: Organized by Vahid Attari; Sara Kadkhodaei; Eva Zarkadoula; Damien Tourret; James Morris

This ongoing TMS symposium series focuses on Computational Thermodynamics and Kinetics (CTK) of materials over a broad range of scales covering from the atomic to macroscale, and including applications to materials design, synthesis, processing, and service. The ability to compute thermodynamic and kinetic properties and further utilization of these information on other CTK methods is rapidly transforming the field of materials science and engineering. This year, we welcome submissions relating to novel developments and applications of CTK methods to explore new phenomena across different scales in novel materials. In addition to fundamental CTK methods, we encourage abstracts regarding uncertainty quantification and machine-learning assisted modeling of thermodynamics and kinetics properties of functional materials and recent advances in computational methods and algorithms for microstructure modeling. Submissions are welcome from all facets of CTK, such contributions dealing with fluids, interfaces, phase transformations (e.g. melting, solidification), and soft matter. Topics of choice for this year include, but are not limited to: - Computational approaches for materials discovery and design, - Computational models of phase prediction, equilibria, stability, and transformations, - Novel approaches to predict properties (mechanics, chemistry, transport, etc.) of materials, - Machine learning assisted computational modeling of materials behaviour, - Uncertainty quantification for phase-equilibria and/or phase transition modeling, - The effect of external and internal constraints e.g., elastic/plastic/electric/magnetic/etc. fields and internal degree of freedoms on microstructure of materials, - Computational studies of the role of phonons, magnons, and other excitations in the stabilization of phases and/or phase transformations, - Experimental studies for validation of thermodynamic and kinetic modeling approaches.

2022 TMS Annual Meeting & Exhibition: Grain Boundaries and Interfaces: Metastability, Disorder, and Non-Equilibrium Behavior: Organized by Yue Fan; Liang Qi; Jeremy Mason; Garritt Tucker; Pascal Bellon; Mitra Taheri; Eric Homer; Xiaofeng Qian

The interfacial regions separating different grains in polycrystalline materials, while occupying only a small fraction of total volume, largely control the system’s properties, including mechanics, mass/heat transfer, radiation resistance, etc. The misorientation angle has been widely used to describe the structures of grain boundaries (GBs), but only a few types of GBs (i.e., ones with low energy and some special “coincidence number” Σ) are well understood at the current stage. In reality, given the large variety of possible metastable states, the higher disorder levels at interfaces, and their different responses to external stimuli, global equilibrium is rarely achieved in GBs of poly- or nano-crystalline materials. The large scale of non-equilibrium metastable states and the thermodynamics and kinetics therein play decisive roles in determining GB properties and their microstructural evolution. This symposium aims to accelerate the development of new concepts and methodologies to effectively describe GBs. The role of disorder at interfaces, the broad distributions of energies and activation barriers, and their interplay with complex or extreme environments will be subjects of particular focus. Both theoretical (including modeling and simulation) and experimental studies are encouraged. The topics of interest to this symposium include, but are not limited to, the following: • Energetics and activation barriers spectra in materials with high level of disorder (e.g., grain boundaries, amorphous states, etc.) • Non-equilibrium thermodynamics and metastability of grain boundaries • Novel experimental, theoretical, and data-driven techniques for microstructural characterization of interfaces • Relationships between structure (atomic or crystallographic) and grain boundary properties • Interactions between interfaces and extrinsic defects (e.g., dislocations, point defects, impurities, etc.) and their mechanical consequences • Grain boundary kinetics and phase transformations at different external stimuli (e.g., mechanical loading, irradiation, thermal cycling, etc.) • Interfaces beyond grain boundaries, such as crystalline-amorphous interfaces in hierarchical structures, precipitate-matrix interfaces in multi-element alloys, etc.

2022 TMS Annual Meeting & Exhibition: Seeing is Believing -- Understanding Environmental Degradation and Mechanical Response Using Advanced Characterization Techniques: An SMD Symposium in Honor of Ian M. Robertson: Organized by Kaila Bertsch; Khalid Hattar; Josh Kacher; Bai Cui; Benjamin Eftink; Stephen House; May Martin; Kelly Nygren; Blythe Clark; Shuai Wang

Since his arrival in the United States in 1982 with a Doctor of Metallurgy from the University of Oxford, Ian M. Robertson has advanced our physical understanding of materials response under extreme conditions, including gaseous hydrogen atmospheres, corrosive environments, high stress/strain rates, and exposure to radiation. Over forty years of research at the University of Illinois Urbana-Champaign and Wisconsin-Madison, he has pioneered a range of in situ TEM techniques in the areas of environmental TEM, thermomechanical testing, and MEMS-based quantitative mechanical testing, as well as advanced focused ion beam (FIB)-based sample preparation. These techniques were developed with the goal of elucidating the basic physical mechanisms governing plasticity, material degradation, and failure processes. The contributions from his lab permitted the development, refinement, and validation of many theories and theoretical models, most notably the Hydrogen-Enhanced Localized Plasticity (HELP) mechanism for hydrogen embrittlement and determining the criteria for dislocation-grain boundary interactions. His research coupling TEM with advanced theory and simulation has shaped the current state-of-the-art in multiple fields and continues to be applied to increasingly complex materials and environments. Specific topics include, but are not limited to: - Development of advanced in situ TEM techniques - Analysis of late-stage plasticity near crack tips and fracture surfaces - Understanding hydrogen embrittlement mechanisms - Exploring the fundamentals of stress corrosion cracking - Investigating dislocation-interface interactions - Quantifying the stability of materials to irradiation damage This symposium was rescheduled from the TMS 2021 Virtual Annual Meeting & Exhibition.

2021 TMS Annual Meeting & Exhibition: Computational Thermodynamics and Kinetics: Organized by Nana Ofori-Opoku; Eva Zarkadoula; Enrique Martinez Saez; Vahid Attari; Jorge Munoz

Computational thermodynamics and kinetics (CTK) has long been a significant symposium at TMS. It has been used to highlight the advances in tools, techniques and our understanding across the spectrum of scales in materials science. In this, its 20th year, we continue this ongoing tradition. This year, we continue to welcome submissions related to novel developments and applications of CTK techniques to explore and understand new phenomena and materials. This symposium will cover topics that provide new insights into the properties of materials, expand our understanding of materials design, synthesis, processing, and optimization, or guide the discovery of fundamentally new materials. The materials science landscape has changed much in recent years. We also welcome submissions in the area of big data, data science and high throughput as it is applied to this evolving area in materials science and technology. This year, topics of interest include but are not limited to: - Computational models of phase equilibria, stability, transformations and microstructural evolution, including the effect of defects. - Computational techniques for the calculation of diffusion, transport, and thermally activated processes for a wide range of applications, such as alloy design, microstructure control, multi-phase/multi-component systems. - Computational modeling using modern data methods, machine learning, and inference that advances our understanding of materials and/or introduces new tools. - Computational modeling of rare events, systems out of equilibrium, and materials at extremes. - Computational studies of the role of phonons, magnons, and other excitations, including interactions between them, in the stabilization of phases and/or phase transformations. - Computational thermodynamics and kinetic modeling approaches for materials discovery and design

2021 TMS Annual Meeting & Exhibition: Continuous Phase Transformations: Organized by Jessica Krogstad; Gregory Thompson; Matthew Steiner; Janelle Wharry

Continuous phase transformations in the solid state are not limited by nucleation barriers, can give rise to complex microstructural configurations and provide opportunities to achieve a sweeping range materials properties if properly controlled. The potential impact of such transformations now encompasses a much broader range of applications and is no longer limited to fundamental studies or very limited alloy classes. For example, short range ordering phenomenon in so called high entropy alloys are providing new insight on localized mechanical deformation behavior, while second order transformations are also central to the development of next generation steels, magnets, energy storage materials, etc. In addition to fundamental understanding of the mechanism underlying continuous phase transformations, attention will also be given to utilization of these unique transformation pathways to develop novel microstructures for advanced structural and functional materials. This symposium aims to provide a forum for discussion of current research efforts aspiring to understand, control and predict the pathways and consequences of continuous phase transformations, which may arise through conventional or emerging processing routes, through state-of-the-art characterization tools (such as in-situ transmission electron microscopy, aberration-corrected scanning/transmission electron microscopy and atom probe tomography) and computational tools (including DFT, MD, CALPHAD, Phase-Field and Machine Learning).

2021 TMS Annual Meeting & Exhibition: Frontiers in Solidification Science VIII: Organized by Damien Tourret; Amy Clarke; Ulrike Hecht; Nana Ofori-Opoku; Melis Serefoglu; Tiberiu Stan

The eighth “Frontiers in Solidification" symposium will provide a forum to present and discuss the latest advances in the field of Solidification Science. The main focus will be on the fundamental aspects of solidification, with the aim of advancing our understanding of how microstructures develop and evolve during solidification experiments or processes. Beyond solidification, contributions that investigate melting phenomena are also encouraged. The widest range of investigation methods are considered, including theory, experiments, characterization, modeling across all relevant length and time scales, as well as data-driven approaches. Contributions will put forward original interpretations, observations of novel phenomena, and/or outstanding challenges from both fundamental and applied perspectives, as well as transfer of fundamental knowledge to practical applications. Contributions that combine novel characterization techniques, challenging property measurements, and computational simulations across scales are especially encouraged. Topics of interest include: • Nucleation • Growth • Melting • Interfaces and boundaries (solid-liquid, solid-solid, stability, anisotropy, kinetics,...) • Pattern formation (cellular, dendritic, eutectic, peritectic,...) • Fluid flow and gravity effect on microstructure formation and evolution • Segregation and defects • In-situ and time-resolved imaging of microstructures • Theory and modeling across all relevant length scales • Emerging processing techniques (e.g. additive manufacturing) • Data-driven methods in solidification science

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; Jeffrey Wheeler; Maria Teresa Perez 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.