Theory and simulation of ultra-high-temperature ceramics

Conference Dates

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 [1]

- 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

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