AFM2024: 5th conference on advanced functional materials

Professor Mecerreyes' web page

Current Trends and Perspectives of Polymers in Batteries

David Mecerreyes (a,b), Nerea Casado (a,b), Antonela Gallastegui (b), Gabriele. Lingua (b), Maria Forsyth (a,b,c)
_{(a) POLYMAT, University of the Basque Country UPV/EHU, Avenida Tolosa 72, Donostia-San Sebastián 20018, Spain.
(b) IKERBASQUE, Basque Foundation for Science, Bilbao, 48011 Spain 
(c) Institute for Frontier Materials, Deakin University, Burwood, VIC, 3125, Australia}

Abstract

This presentation will discuss the current status and future opportunities for polymer science in battery technologies. Polymers are playing a crucial role for improving the performance of the ubiquitous lithium ion battery. But they will be even more important for the development of sustainable and versatile post-lithium battery technologies, in particular solid-state batteries. Through a collection of our recent works, we will identify the trends in the design and development of polymers for battery applications including binders for electrodes, porous separators, solid electrolytes or redox active electrode materials. Finally, the future needs, opportunities and directions of the field will be highlighted.

Reference

_{[1] D. Mecerreyes et al. Macromolecules 2023, submitted
[2] “Redox Polymers for Energy and Nanomedicine” RSC Book 2021, ISBN 978-1-78801-871-5
[3] X. Wang, R. Kerr, F. Chen, N. Goujon, J.M. Pringle, D. Mecerreyes, M. Forsyth, P.C. Howlett, Advanced 
Materials 2020,32, 18, 1905219 https://doi.org/10.1002/adma.201905219
[4] N. Goujon, N. Casado, N. Patil, R. Marcilla, D. Mecerreyes, Progress in Polymer Science 2021, 122, 101449 
https://doi.org/10.1016/j.progpolymsci.2021.101449}

Professor Delin's web page

Magnetism and spin dynamics in low-dimensional materials

In this talk, I will give an overview of our recent theoretical work on spin textures and spin dynamics in low-dimensional systems and our recent efforts to develop methods to identify both local and global minima in highly convoluted spin-Hamiltonian potential energy surfaces. We have, for example, discovered complex magnetic textures in the vanadium stibnites, a class of Kagome systems, and large spin-lattice couplings, i.e, how the magnetic interactions depend on atomic displacement, in CrI3. Employing fully relativistic first-principles calculations, we extract an effective measure of the spin-lattice coupling in the prototypical two-dimensional magnet CrI3, finding that they are up to ten times larger than what is found for bcc Fe. The magnetic exchange interactions, including Heisenberg and relativistic Dzyaloshinskii-Moriya interactions in this system are found to e sensitive both to the in-plane motion of Cr atoms and out-of-plane motion of ligand atoms.

Furthermore, we have identified a large number of metastable topologically nontrivial spin textures in two-dimensional systems with frustrated exchange, using our newly developed metaheuristic conditional neural-network-based method. We have also developed an efficient genetic-tunneling based algorithm to identify skyrmionic ground states, which in contrast to simulated annealing correctly converges to the correct topological charge state as a function of magnetic field.

Adjunct Prof. Guocai Chai's web page

Entropy, stacking fault energy and TWIP behaviours in some high Ni alloys and HEA alloys

For future sustainable applications, materials with high performances and low cost are demanded. Twins as a common crystal structure can be induced by plastic deformation. Deformation induced twinning can effectively strengthen the material by impeding mobile dislocations and increase the work-hardening capability and ductility at the same time. The phenomenon is called TWIP. The metallic material with a combination of high strength and high ductility provides a higher performance. This presentation provides a review on the TWIP behaviours of some high Ni alloys and high entropy alloys, HEA. The influences of entropy and stacking fault energy on the TWIP behaviours have been discussed with both Ab initio modelling and microstructure investigations. Some new theory for the occurrence of deformation twinning has been proposed.

Professor Persson's web page

Additive manufacturing of Mg alloys

Prof. Cecilia Persson, Uppsala University

Additive manufacturing (AM), or 3D-printing, has revolutionized the way we think about component design, and has also opened up new pathways for creating new material  combinations and structures, with less material waste. In the field of biomaterials, it has been  used to create patient-specific implant geometries and to design structures with pore sizes and shapes tailored to achieve a certain biological response, for e.g. bone regeneration. However, to achieve a full bone regeneration, a full degradation of the implant material is needed. Here, Mg alloys have emerged as promising materials to replace bone tissue. However, due to their high reactivity and tendency to evaporate at relatively low temperatures, additive manufacturing of these alloys is challenging. Here, I report on what we have learned on the connection between process parameters and microstructure development for laser beam powder bed fusion of Mg alloys.

Dr. Wen Qiye's web page

The fabrication and applications of broadband terahertz absorbing materials

Wen Qiye
School of Electronic Science and Engineering, University of Electronic Science and Technology of China
e-mail address: qywen@uestc.edu.cn

There is a booming demand of broadband electromagnetic (EM) shielding/absorption materials to avoid EM interference (EMI) or pollution in compact EM devices or integrated system. Here, we report on a series of absorbing materials fabricated from 2D MXene or carbon nanosheets, with average EM absorption efficiency over 20~50dB covering from the millimeter and terahertz bands. Multifunction including ultralight, flexible, tunable, superhydrophobic, high-temperature resistant are also realized. These broadband absorbing materials offer multispectral applications in many fields such as 6G communications, radar stealth, radiometer calibration etc

Professor Dubrovinskaia's web page

Studies of polycyclic aromatic hydrocarbons under pressure: the chimney soot materials ubiquitous in the universe

Current understanding suggests that over 20 percent of the carbon in the universe is accumulated in polycyclic aromatic hydrocarbons (PAHs). Researchers in astrophysics assert that PAHs are not merely passive observers of cosmic conditions but actively engage in various astronomical phenomena. This is evident, for example, in the intense PAH emissions detected in regions where new stars and exoplanets are forming. Such findings underscore the importance of studying PAHs behavior under high pressures, akin to those found in the interiors of planetary bodies.

Here we will discuss the results of high-pressure studies of a few representatives of PAHs, including pyrene, benzo[a]pyrene, and others, which provide insights into the structural transitions and evolution of intermolecular interactions in polycyclic aromatic hydrocarbons up to ~35 GPa. We studied them using a combination of in situ single-crystal synchrotron X-ray diffraction in a diamond anvil cell and ab initio calculations.

Dr. Bennerhag's web page

Steelmaking Hunter-Gatherers in Ancient Arctic Europe

Exploring the origins and diffusion of iron is a key theme in European iron research, emphasizing the global historical significance of steel. Often regarded as a catalyst for societal advancement towards industrialization, this perspective remains central to contemporary discussions, particularly in the context of achieving a climate-neutral society. In Arctic Europe, the emergence of iron technology has traditionally been viewed as peripheral, with its active phase believed to have occurred much later than in central and southern Europe, often linked to the establishment of the mining industry in the 16th and 17th centuries. However, recent archaeological research in Arctic Scandinavia reveals substantial evidence that iron technology was widely practiced within hunter-gatherer communities already more than 2000 years ago (circa 200 BC). This paper presents recent findings from the interdisciplinary research project "Iron in the North," coordinated by Luleå University of Technology. The findings demonstrate sophisticated craftsmanship, including bloomery steel production and the mastering of advanced smithing techniques. These results critically challenge traditional views of Old World ferrous metallurgical developments, which have marginalized the use of iron in hunter-gatherer communities and considered advanced steel production in such societies highly unlikely.

Professor Larsson's web page

Using the Electron Localization Function to Describe Physical Binding – Including Binding Energies

J. Andreas Larsson, Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology

The electron localization function (ELF) has long been utilized in electronic structure theory simulations, particularly in density functional theory (DFT) computations, for describing chemical bonding. Our research has pioneered the use of ELF analysis as a comprehensive tool for distinguishing between weak chemical bonding and strong physical binding. This method is convenient as ELF displays a V-shaped minimum for physical binding. We have successfully applied this technique to analyze molecular adsorption on metal surfaces and interactions within 2D structures like van der Waals heterostructures. In a recent study, we have demonstrated that the ELF-value at the V-shaped minimum for physical binding serves as a reliable indicator of binding strength, 
which will be presented across a range of binding strengths. This discovery has 
important implications for applications such as the study and design of molecular materials. Traditionally, computing binding energies between molecules in molecular materials requires using cluster models to isolate each molecule-molecule interaction, which is a cumbersome process with several approximations. Our proposal suggests inferring binding energies directly from the ELF at the equilibrium crystal structure, presenting a novel modeling protocol for computing physical binding energies.

Professor Dubrovinsky's web page

The Alchemy of Pressure and Heat: Crystallography's Uncharted Territory

This presentation delves into the realm of high-pressure and high-temperature crystallography, where the familiar chemical rules governing compounds at atmospheric pressure are challenged. We explore various compound classes, including oxides, borides, carbides, nitrides, halides, and hydrides, noting the emergence of compounds with homoatomic anions as a significant discovery.

The implications of high-pressure crystallography extend beyond chemistry, impacting disciplines such as physics, materials science, earth sciences, and planetary sciences. We examine how extreme conditions reshape our understanding of matter. This talk offers a sober examination of the deviation from conventional chemical norms under extreme pressure and temperature, shedding light on the broader implications for scientific research.