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Physics and Astrophysics Research Seminar Series

Accurate high temperature properties of zirconium carbide from ab initio and multi-scale modelling of nickel-titanium and titanium

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Seminars

As part of the School of Science and Technology's Physics and Astrophysics Research Seminar Series, Andrew Duff, Science and Technology Facilities Council presents: Accurate high temperature properties of zirconium carbide from ab initio and multi-scale modelling of nickel-titanium and titanium.

  • From: Wednesday 12 February 2020, 1 pm
  • To: Wednesday 12 February 2020, 2 pm
  • Location: 015, CELS, Nottingham Trent University, Clifton Campus, Clifton Lane, Nottingham, NG11 8NS
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Event details

As part of the School of Science and Technology's Physics and Astrophysics Research Seminar Series, Andrew Duff, Science and Technology Facilities Council presents: Accurate high temperature properties of zirconium carbide from ab initio and multi-scale modelling of nickel-titanium and titanium.

Abstract

Density functional theory (DFT) is state of the art for a wide range of materials modelling applications, yet its application to model high temperature properties has proven challenging. The first half of this talk will focus on our TU-TILD method, which makes possible DFT-accurate free energies and accurate thermodynamic properties up to the melting point, within a computationally amenable framework. Results of calculations on zirconium carbide-- a prototypical ultra-high temperature ceramic for which applications in extreme environments such as nuclear reactors and ultrasonic flight are being actively sought --will be presented, with the heat capacity, thermal expansion and elastic properties calculated up to the melting point. Furthermore the properties of vacancies and Frenkel defects in zirconium carbide and their effect on these thermodynamic properties will be fully explored.

In the second half of the talk I will focus on interatomic potentials, which play a crucial role in the modelling of materials where large length- or time-scales are necessary to capture the relevant phenomena or statistics. Here I will discuss the features and algorithms of the MEAMfit code, which facilitates the optimization of LAMMPS-ready potentials, taking input direct from widely used DFT codes (VASP and CASTEP). A recent application to explore the temperature- and strain-induced beta-gamma phase transformation in nickel titanium will be presented, and the role of point- and extended-defects on the characteristic transformation temperatures will be elucidated. Another recent application to titanium will also be presented in which the large length-scales accessible to potentials has made possible the prediction of new 'linear-chain disordered' variants of the titanium omega structure.

This seminar is hosted by Ian Shuttleworth

All Welcome

For any enquires please contact Ian Shuttleworth

Location details

Room/Building:

015, CELS

Address:

Nottingham Trent University
Clifton Campus
Clifton Lane
Nottingham
NG11 8NS

Past event

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