# Previous colloquia 2022–23

## Previous seminars in the Materials Modeling Colloquium series

2023-11-07

## Hillert Materials Modeling Colloquium series XVII: Designing Complex Metallic Alloys for Applications – by Human Intelligence

In this seminar Professor Duane D. Johnson demonstrates rapid and reliable theory-guided alloy design of refractory multi-principal-element alloys (RMPEAs), and shows how the design can be confirmed by high-throughput synthesis and characterization. This kind of alloys are sought after for their usability and durability in harsh environments and high operational temperatures, and for clean energy and power generation.

2023-10-24

## Hillert Materials Modeling Colloquium series XVI: Atomic scale modelling of precipitation in alloys

In this seminar Professor Andrei Ruban presents Monte Carlo simulation atomic scale modelling. He introduces the Monte Carlo simulations, discusses the Gibbs-Thomson effect and its atomistic modelling, as well as Monte Carlo results for the kinetics of precipitation in binary alloys.

2023-09-26

## Hillert Materials Modeling Colloquium series XV: Extending the Calphad method towards nano-materials

In this lecture Professor George Kaptay discusses new rules for equilibrium phase diagrams of nano-materials, and shows that the Kelvin equation being still widely accepted in chemistry, materials and biology – but not physics – should be replaced by the extended Gibbs equation. He also presents a general framework, that is basically an extended Butler equation, to model interfacial energies of various interfaces.

2023-06-13

## Hillert Materials Modeling Colloquium series XIV: ab initio thermodynamics for actinide systems

In this seminar Per Söderlind, physicist at LLNL (Lawrence Livermore National Laboratory), will give some examples of actinide materials described by the itinerant 5f-electron. He will also show suggestions for thermodynamic models based on parameter-free first-principles theory.

2023-05-16

## Hillert Materials Modeling Colloquium series XIII: Application of computational science in the hard metal industry

Martina Lattemann, Specialist and Technology Area Manager for Modeling and Simulations at Sandvik Coromant, gives some examples on how computer simulations are applied to support the efforts in developing new binder alloys.

2023-04-25

## Hillert Materials Modeling Colloquium series XII: Evolution of thermodynamic modeling in Sweden and KTH – its industrial impact

Thermo-Calc is very efficient tool in materials industry. The first company to use the code in Sweden was Sandvik, and internationally it was the Japanese company Nippon Steel. In this talk professor emeritus John Ågren will present the background and development of the Thermo-Calc code, and give practical examples of it's use.

Information about the seminar in PDF-format: Evolution of thermodynamic modeling in Sweden and KTH – its industrial impact .pdf (pdf 553 kB)

2023-03-21

## Hillert Materials Modeling Colloquium series XI: Stochastic modelling of material structures

In this seminar, Aila Särkkä, Professor in Mathematical Statistics at Chalmers University of Technology, will give examples of stochastic models for different types of material structures. More specifically models for porous, fiber and gel structures, that can be used to simulate material structures virtually,

2023-02-21

## Hillert Materials Modeling Colloquium series X: Think Big, Start Small —Towards developing a full-scale digital reactor model

Professor Dong-Yuan Sheng presents a full-scale digital reactor model – a digital twin connecting the virtual and physical worlds. He shows how the digital reactor model is developed using a combined methodology between CFD (Computational Fluid Dynamics), HPC (High-Performance Computing) and Big-Data.

2023-01-24

## Hillert Materials Modeling Colloquium series IX: The Era of Data-Driven Materials Innovation and Design

In this seminar Professor Kristin Persson talks about The Materials Project, where supercomputing is used together with state-of-the-art quantum mechanical theory to compute the properties of materials. She will highlight some of the ongoing work, including new materials development, synthesis and characterization and associated machine learning algorithmic tools and data-driven approaches.

2022-11-22

## Hillert Materials Modeling Colloquium series VIII: Mesoscale Simulation of Material Properties and Processing under Consideration of Microstructure, Chemistry and Damage using DAMASK

Dierk Raabe is professor at RWTH Aachen and former director of Max Planck Society. In this lecture he will present, amongst other things, a multi-physics, multi-mechanism, chemo-mechanical crystal plasticity and recrystallization modeling package.

2022-10-25

## Hillert Materials Modeling Colloquium series VII: Theory of materials

What can be calculated and what can not.

Professor Olle Eriksson, from Ångström laboratory at Uppsala University, discusses the theoretical foundation for a materials specific theory for determining properties of materials, as well as the basic ingredients behind density functional theory.

2022-09-27

## Hillert Materials Modeling Colloquium series VI: The past and future evolution of materials research

Listen to Professor Risto Nieminen talk about theoretical and computational methods applied to multiscale materials modelling, as well as how large-scale computations can be combined with extensive databases and machine-learning methods to systematically search and discover new materials.

2022-08-30

## Hillert Materials Modeling Colloquium series V: Accelerated Experimentation and Holistic Integration with Computational Data for Accelerated Materials Design

In this session Professor Ji-Cheng Zhao from the University of Maryland will describe experimental techniques for rapid collections of materials data and holistic approaches to integrate experimental and computational data. Zhao holds 49 issued U.S. patents and was the 2001 winner of the prestigious Hull Award from GE.

2022-06-02

## Hillert Materials Modeling Colloquium series IV: The Equi Entropy Criterion (EEC) for the 3rd generation unary database

A seminar with Professor Bo Sundman, one of the original creators of Thermo-Calc. Bo Sundman is an expert in the development and implementation of models for multicomponent thermodynamic databases. He has published more than 180 papers, and created the free thermodynamic software OpenCalphad.

2022-05-10

## Hillert Materials Modeling Colloquium series III: More-predictive density functionals, symmetry breaking, and strong correlation

Professor John P. Perdew is a developer of first-principles density functional theory for atoms, molecules, and solids. The wide use of this theory in physics, chemistry, and materials science has made him one of the most-cited physicists in the world. In this seminar he will focus on the exact density functional for the exchange-correlation energy.

2022-04-06

## Hillert Materials Modeling Colloquium series II: Introduction to Density Functional Theory

Professor Ágnes Nagy gives an introduction to Density Functional Theory and presents the mathematical tools that are most important to the theory. After a historical introduction, the talk presents the Hohenberg-Kohn theorems, the constrained search, the Euler equation. Then the Kohn-Sham equations, the Kohn-Sham potential and the exchange-correlation functional is introduced. Finally, the most important approximations to the exchange-correlation functional is discussed. Ágnes Nagy is Professor Emeritus at Department of Theoretical Physics of University Debrecen, Hungary.

2022-03-22

## Materials Modeling Colloquium series I: Impact of Mats Hillert upon thermodynamic modeling

In this seminar, we meet Professor Mats Hillert, who has played a major role in the development of thermodynamic modelling, and after whom the lab is named. He gives a historical note including people that inspired him. Mats is introduced by Malin Selleby and she gives a brief personal note, not only on his research, but also his contributions to teaching thermodynamics as well as how he has fostered generations of researchers and teachers in his non-hierarchic way of being.