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THEORY AND SIMULATION OF ULTRA-HIGH-TEMPERATURE CERAMICS Thomas A. Mellan, Department of Materials, Thomas Young Centre, Imperial College, Exhibition Road, London SW7 2AZ, UK [email protected] Theresa Davey, Department of Materials, Thomas Young Centre, Imperial College, Exhibition Road, London SW7 2AZ, UK Sam Azadi, Department of Materials, Thomas Young Centre, Imperial College, Exhibition Road, London SW7 2AZ, UK Andrew I. Duff, STFC Daresbury Laboratory, Scientific Computing Department, Warrington WA44AD, UK Hartree Centre, STFC Daresbury Laboratory, Scientific Computing Department, Warrington WA44AD, UK Michael W. Finnis, Department of Materials and Department of Physics, Thomas Young Centre, Imperial College London, Exhibition Road, London SW7 2AZ, UK Key Words: Ab initio, finite-temperature, anharmonic thermodynamics, CALPHAD, transport 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. Figure 1 – Phonons in ZrC. [1] A.I. Duff et al., Physical Review B, 91, 214311, 2015 .

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