Title: On hydrogen penetration into ruthenium

Speaker: Chidozie Onwudinanti (Computational Materials Physics Group, DIFFER)
Time: April 16, 2020, 10:00–11:00
Location: Online seminar (Skype)

Abstract
The multi-layer reflectors used in extreme ultraviolet lithography (EUV) machines have a top layer of ruthenium; the plasma source of the EUV photons is tin; and the buffer/cleaning gas for the reflector in the near-vacuum of the machine is hydrogen. The interaction of these three elements is of critical importance to the operation of the machines, as hydrogen penetration into the ruthenium can result in damage. This presentation gives an overview of the computational study of the diffusion of hydrogen on, in, and into ruthenium, and the effect of tin on this diffusion.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you want to attend this online seminar, just This email address is being protected from spambots. You need JavaScript enabled to view it..

CANCELED

Update March 13, 2020. Following the new official guidelines for the province of Brabant and the sharpened Corona policies of TU/e and DIFFER, unfortunately prof. Vlugt's CCER seminar has had to be cancelled.

 

Title: To be determined.

Speaker: Thijs Vlugt (Process & Energy Laboratory TUD)
Time: March 26, 2020, 10:00–11:00
Location: Differ, Alexander-zaal

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you don't have access to the DIFFER building but would like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it..

CANCELED

Update March 10, 2020. Following the new official guidelines for the province of Brabant and the sharpened Corona policies of TU/e and DIFFER, unfortunately prof. Lyulin's CCER seminar has had to be cancelled.

 

Title: Machine learning for design of polymers with required macroscopic properties

Speaker: Prof. Sergey Lyulin (St. Petersburg, Russia)
Time: March 12, 2020, 10:00–11:00
Location: Differ, Alexander-zaal

Abstract | The lecture will be focused on different approaches to use computer-aided molecular design to construct polymers with required properties. We will describe our first results based on the genetic algorithm, as well as the Bayesian molecular design, to discover the high-thermally conductive polymers. We will also discuss the possibility to use Quantitative Structure-Property Relationship (QSPR) theory to architect the specialized neural networks.

Bio | Prof. Sergey V. Lyulin is the Director of the Institute of Macromolecular Compounds and Head of the Laboratory of Polymer Theory and Computer Simulations, St. Petersburg, Russia.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you don't have access to the DIFFER building but would like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it..

Title: Two-Dimensional Materials: Interfaces, Edges, and Dopants

Speaker: Geert Brocks (CCER, Twente)
Time: Feb. 13, 2020, 10:00–11:00
Location: Differ, Alexander-zaal

In the wake of graphene, many different types of two-dimensional (2D) materials have been grown or isolated. Monolayers of transition metal di-chalcogenides (TMDCs) MX2, with M=Mo,W, X=S,Se,Te, are direct semiconductors with sizeable band gaps in the range of 1 to 2 eV. Applications in devices not only demand a control over the 2D material’s quality, but also call for carefully designed interfaces with the surroundings, such as metal contacts. I will explain a strategy for making zero-barrier contacts, based upon theoretical insight and DFT calculations, which has meanwhile been verified experimentally. Edges and grain boundaries of TMDC islands often display a one-dimensional (1D) metallic character, which is robust against reconstructions or stoichiometric variations of the edges, and can lead to catalytic activity. I will discuss the origin and type of such 1D metals, and show how to manipulate them. The catalytic activity of a 2D material can be enhanced by transition metal (TM) doping. Time permitting, I will show you how this is done in TM-doped GaN.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you don't have access to the DIFFER building but would like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it..