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Upcoming TYC Highlight Seminar, IWOM2021 Confere ... (No replies)

4 months ago
TYCADMIN 4 months ago

Now in its fifteenth year, the Thomas Young Centre is a London-based interdisciplinary research network which brings together a range of groups from across the capital whose research involves materials and molecular modelling and theoretical chemistry.

TYC Highlight Seminar
Allotropy in ultra high strength materials
David Joseph Srolovitz
City University of Hong Kong
15:00 - 16:00 BST, Thursday 3rd June 2021

Allotropic phase transformations may be driven by the application of stress - this is especially well-known for pressure driven transformations.  Recent advances in strengthening materials allow for the application of very large shear stresses as well - opening up vast new regions of stress space.  The presence of shear implies that phase transformations depend upon the full stress tensor and crystal/grain orientation.  We propose a crystal thermodynamics framework for describing phase transormations in polycrystalline solids and apply it through non-linear elasticity and density functional theory calculations.  In particular, we consider bcchcp transformations in iron, fcchcp transformations in nickel, and hcpfcc transformations in titanium. The results are quantitatively consistent with a range of experimental observations in these disparate systems.

21th to 25th June 2021

Registration deadline: 13th June 2021

David Beljonne, 

University Of Mons, Belgium

Antoine Carof

University Of Lorraine, France

Rachel Crespo-Otero, 

Queen Mary University Of London, UK

Marcus Elstner, 

Karlsruhe Institute Of Technology, Germany

Simone Fratini, 

CNRS, France

Jenny Nelson, 

Imperial College London, UK

Harald Oberhofer, 

Technical University Munich, Germany

Jean-Hubert Olivier, 

University Of Miami, USA

Frank Ortmann, 

Technical University Munich, Germany

Vitaly Podzorov, 

Rutgers University, USA

Oleg Prezhdo, 

University Of Southern California, USA

Sergei Tretiak, 

Los Alamos National Laboratory, USA

Troy Van Voorhis, 

Massachusetts Institute Of Technology, USA
MMM Hub Software Spotlight: ONETEP
With Chris-Kriton Skylaris, Jacek Dziedzic and Arihant Bhandari
University of Southampton
15:00 - 16:00 BST Friday 2 July 2021
In the second of the MMM Hub/TYC 'Software Spotlight' event series, we will be looking at the ONETEP package for linear-scaling density functional theory calculations with controllable accuracy.

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Ab initio (from electronic structure) calculation of complex processes in materials