Hillert Materials Modeling Colloquium series XXIV: Theoretical simulations of materials at extreme conditions – towards knowledge-based design of metastable materials with advanced functionality
In this talk, Professor Igor Abrikosov demonstrates the capabilities of state-of-the-art theoretical simulations to verify the crystal structure of compounds discovered in HPHT experiments, predict their (meta-)stability under ambient conditions, and disclose materials properties that are attractive for applications. These simulations can, for instance, be useful for material synthesis under TPa compression and temperatures above 2000 K, as well as for the development of new materials with exciting crystal chemistry and physical properties.
Hillert Materials Modeling Colloquium series XXIII: Machine Learning for Physics-Based Force Fields Using the Alexandria Chemistry Toolkit
In this seminar, David van der Spoel describes the new software, Alexandria Chemistry Toolkit, for training force fields. He also shows preliminary applications, for instance on modeling the exchange interaction in hydrogen-halides and water.
Hillert Materials Modeling Colloquium series XXII: Metallic Hydrogen
Graeme Ackland, Professor of Computer Simulation at the University of Edinburgh, will discuss the methodology and findings related to metallic hydrogen, superconductors, and novel organic chemistry. His research involves modeling how carbon-based organic compounds behave in a metallic hydrogen environment, using advanced techniques like density functional theory (DFT) and path integral molecular dynamics (PIMD).
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2024-05-21
Hillert Materials Modeling Colloquium series XXI: A screwy theory on the edge
Professor William A. Curtin from Brown University, presents a parameter-free theory for the strength versus temperature of Refractory body-centered cubic (BCC) High Entropy Alloys – promising materials for high-temperature applications. He points out that edge dislocations are strengthened in complex alloys due to the large energy barriers, to the point of being able to resist deformation as effectively as screw motion.
Hillert Materials Modeling Colloquium series XX: How Quantum Mechanics Can Help Identify Mechanisms and Materials to Combat Climate Change
Emily A. Carter, Professor in Energy and the Environment at Princeton University, is working on, amongs other things, sustainable processes aimed at converting and storing CO2 in durable, useful products. In this seminar she will describe quantum embedding methods that accurately simulate sustainable production of fuels and chemicals catalytically using electricity and/or light, and introduce its use.
Hillert Materials Modeling Colloquium series XIX: Critical stress determination in metallic materials
Professor Huseyin Sehitoglu is editor of Shape Memory and Superelasticity journal. In this presentation he discusses new theoretical developments in areas like interfaces in martensites, the evolution of slip in shape memory alloys and the determination of Critical Resolved Shear Stress (CRSS). He also talks about the application of these theories.
Hillert Materials Modeling Colloquium series XVIII: Quantitative theory of magnetic interactions in solids
Listen to Professor Mikhail Katsnelson from Radboud University discuss both general methods for calculating exchange interactions responsible for magnetism, and their applications to electronic structure and magnetism of various groups of magnetic materials – like rare-earths and half-metallic ferromagnets. More specifically, he discusses how earlier approaches can be reinforced within many-body theory and complex exchange interactions, which play a crucial role in several material phenomena.
