Atomic-Scale Insights Into Materials: Their properties and computational solutions

Materials Design S.A.R.L. and Interdisciplinary Center For Mathematical And Computational Modeling at the University Of Warsaw are delighted to invite you for a joint workshop on November 5, 2015 in Warsaw.

The workshop will let you experience the latest developments in computational materials engineering, including practical examples of how these methods help solve industrial and academic research needs.

The event is aimed at a broad audience with interest in industrial and academic applications, and does not require technical expertise in computational materials methods. The sessions will be of particular interest to technology leaders to explore how this powerful techniques could be integrated in industrial R&D processes, as well as experimentalists who wish to augment and better guide their work.

Materials Design, Inc. is the leader in computational materials engineering on atomic scale. Our solutions successfully serve the needs of leading industrial, academic and research customers across diverse industrial applications such as semiconductors, chemicals, oil & gas, materials for automotive, aerospace, power generation and many more.

Using our MedeA® high performance modeling environment, you will complement and focus your experiments and traditional materials models to gain a deeper understanding of your materials, rapidly assess a broad range of properties, and efficiently evaluate improvement scenarios.

Please review further details and register on:

https://materialsdesign.wufoo.com/forms/atomicscale-insights-into-materials/

As the seating capacity is restricted, please register early!

Fees:

Free for registrations until October 29, 2015

For registrations received after that date:

PLN 200 for attendees from academia and non-profit institutions

PLN 400 for all other attendees

Payment details:

Bank account number: 59 1160 2202 0000 0000 6084 9685

Owner:

Uniwersytet Warszawski ul. Krakowskie Przedmieście 26/28 00-927 Warszawa

Subject of payment: ICM - MedeA workshop, Nov. 5th, 2015, + name of participant. If you need an invoice for the payment, please contact j.piechota@icm.edu.pl.

Agenda

10:00 Introduction: Application Of Atomic-Scale Methods In Materials Research

Gregor Stipicic, Materials Design S.A.R.L

10:25 Computing Key Properties Of Graphene-Based Structures

Dr. Janusz Wozny, Technical University of Lodž

10:50 Polymorphism Of Noble Gas Diflourides Subject To High Pressure

Dr. Dominik Kurzydlowski, Warsaw University, Department Of Chemistry

11:15 MedeA®: The Leading Solutions For Insights Into Materials

Dr. René Windiks, Materials Design S.A.R.L.

12:15 Lunch, Informal Discussion

13:30 Personally Experience MedeA® - Hands-On Properties Calculations, Q&A

16:00 Informal discussions, End

MedeA® brings together an integrated suite of model building, simulation and analysis tools, including the best computational methods (VASP, LAMMPS, Gaussian, Gibbs, MOPAC) as well as extensive databases of forcefields and other material data. It is designed to boost your productivity and make the most effective use of computing resources– and your time.

Materials Design, Inc. offers further solutions to the R&D needs such as MedeA® instrument hardware, and world-class scientific team for cutting-edge research challenges.

For more information on ICM, Warsaw University: http://www.icm.edu.pl/web/guest/home

For more information on Materials Design: http://www.materialsdesign.com

Speaker Details

Materials Design S.A.R.L

Gregor Stipicic; Originally from Salzburg, Austria, Gregor joined Materials Design SARL in January 2012, after graduating from the University of Technology in Vienna with BSc and MSc degrees in Synthetic Chemistry, with a strong focus on computational chemistry.

He is committed to consistently creating value for customers and prospects by providing successful computational solutions for today's multi-faceted challenges in materials science.

Dr. René Windiks; Prior to working with Materials Design®, he was a Postdoctoral Fellow at Materials Design s.a.r.l., F, and at the Paul Scherrer Institute, CH. He received both a doctorate from Humboldt University in Berlin and a degree in Chemistry.

René's research focuses on strongly correlated electron systems (compounds with d and f electrons); heterogeneous catalysis (e.g. Host-guest interactions in zeolites); ferroelectric thin films on insulators, and bone formation on prostheses.

Invited speakers

Dr. Janusz Wozny did his PhD in 2011 on "The use of Monte Carlo methods to determine the carrier transport parameters in silicon carbide" and is currently working at Lodz University of Technology, Department of Semiconductor and Optoelectronics Devices (DSOD).

His research focuses on simulations of semiconductor devices by means of different methods from macroscopic drift-diffusion model using the Monte Carlo method to "ab initio" simulations.

His current research concerns atomic-scale simulations of graphene based layers and simulations of core-shell GaN LED diodes. He is involved in a research project devoted to application of computational physics to study the influence of structural defects on the properties of silicon carbide devices.

Abstract

“Within the talk, results of simulations of several atomic structures based on graphene will be presented. The amazing feature of graphene is that it may change its type of conductivity from insulator to metal like when other elements are attached or graphene is laid on some substrate material. The calculation of band structure of graphene and graphene-based structures will be shown (graphene, graphone, graphene on SiC, graphene on SiO2, etc).”

Dr. Dominik Kurzydlowski obtained his MSc and PhD at the University of Warsaw, under prof. Wojciech Grochala. He then undertook a post-doctoral position in the group of prof. Mikhail Eremets at the Max Planck Institute of Chemistry in Mainz. After nearly two year he returned to Warsaw as an associate professor at the University of Warsaw and the Cardinal Stefan Wyszynski University.

His research interests involve high pressure (p > 1GPa) chemistry and physics – in particular compression driven structural transitions and reactions in inorganic systems, as well as ambient pressure studies on the relationship between structure and magnetism in compounds of copper, silver and gold.

In his research he employs both experimental tools (x-ray diffraction, IR/Raman spectroscopy, magnetometry) as well as theoretical modelling (DFT).

Abstract

“Noble gases (He–Rn) were long considered as unable to form chemical bonds in neutral molecules, a prejudice refuted by the synthesis of ‘XePtF6’ by Neil Bartlett in 1962 [1 ]. After nearly half a century of superb (and difficult) experimental work, the ambient pressure chemistry of the heavier ‘noble gases’ (Ar – Rn) is well developed [2].

Motivated by a recent experimental study [3] we performed theoretical investigations on the polymorphism of xenon difluoride (XeF2) subject to high pressure (p > 10 kbar). The evolution of the Xe-F bond lengths of the most stable polymorph indicated that XeF2 undergoes pressure- induced self-dissociation forming an ionic [XeF]+F– crystal. This notion was corroborated by analysis of the Electron Localization Function and the electronic band structure.

We have also investigated the stability of argon fluorides at high pressure. Our results suggest that the yet unknown argon difluoride (ArF2) can be obtained from a mixture of Ar and F2 subject to a modest compression of 60 GPa.” [1]Bartlett, N. Proc. Chem. Soc. 1962, 218. [2]W. Grochala, Chem. Soc. Rev. 2007, 36, 1696. [3]M. Kim, M. Debessai, and C.-S. Yoo, Nat. Chem., 2010, 2, 784