Theory and simulation of ultra-high-temperature ceramics
September 17-20, 2017
At Imperial College our group contributes theory and simulation advances to the Materials for Extreme Environments (XMat) project. Our research supports experiment and industry by developing and applying new high-temperature modelling techniques. These techniques are broad-ranging, from CALPHAD and DFT, to interatomic potentials and analytic models. Here we present advances on each approach and re-cover highlights including:
- the release of MEAMfit, the interatomic potential fitting code
- the development of the TU-TILD approach, for fast and full-order anharmonic thermodynamics 
- a new first-principles-assisted CALPHAD assessment of ZrC
- analytic models of strain and anharmonicity in carbides and borides
- ab initio prediction of intrinsic defects at ultra-high temperatures
- first principles heat and charge transport predictions for carbides
Further, we summarise ongoing developments from the theory and simulation group, such as on first principles MAX phase thermodynamics
Please click Additional Files below to see the full abstract.
Tom Mellan, Theresa Davey, Sam Azadi, Andrew I. Duff, Michael W. Finnis, and Hartree Centre, "Theory and simulation of ultra-high-temperature ceramics" in "Ultra-High Temperature Ceramics: Materials for Extreme Environment Applications IV", Jon Binner, The University of Birmingham, Edgbaston, United Kingdom Bill Lee, Imperial College, London, United Kingdom Eds, ECI Symposium Series, (2017). http://dc.engconfintl.org/uhtc_iv/49
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