Support for the UKCP consortium
Lead Research Organisation:
Imperial College London
Department Name: Materials
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
Publications
Davidson E
(2020)
Grand canonical approach to modeling hydrogen trapping at vacancies in a - Fe
in Physical Review Materials
Duff A
(2015)
MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code
in Computer Physics Communications
Duff A
(2015)
Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC
in Physical Review B
Faber K
(2017)
The role of ceramic and glass science research in meeting societal challenges: Report from an NSF -sponsored workshop
in Journal of the American Ceramic Society
Guhl H
(2015)
Structural and electronic properties of S7 grain boundaries in a-Al2O3
in Acta Materialia
Heuer A
(2016)
The Band Structure of Polycrystalline Al 2 O 3 and Its Influence on Transport Phenomena
in Journal of the American Ceramic Society
Kousar K
(2021)
Corrosion inhibition of carbon steel in hydrochloric acid: Elucidating the performance of an imidazoline-based surfactant
in Corrosion Science
Mellan T
(2018)
Spontaneous Frenkel pair formation in zirconium carbide
in Physical Review B
Symianakis E
(2015)
Electrochemical Characterization and Quantified Surface Termination Obtained by Low Energy Ion Scattering and X-ray Photoelectron Spectroscopy of Orthorhombic and Rhombohedral LaMnO 3 Powders
in The Journal of Physical Chemistry C
| Description | The use of some of this high-performance computing has enabled us to calculated the heat capacity and thermal expansion of a compound up to its melting point. We have developed a way of doing this by combining the most accurate methodology available (DFT) for calculating total energy, electronic structure and vibration frequencies with the methodology of empirical interatomic potentials that are fitted to a reference set DFT calculations. Extensive tests for calculating interfacial free energies by the technique of metadynamics revealed that the convergence was more difficult than previously thought, but this could be overcome by obtaining better statistics. We have also predicted the spontaneous formation of interstitials in ZrC at temperatures a few hundred degrees below the melting point, which makes a measurable difference to the free energy. |
| Exploitation Route | The free-energy methodology we developed (and continue to improve) for high temperature thermodynamic properties is already being taken by other groups, and has attracted interest from the companies ThermoCalc and FactSage, who market software for the calculation of phase diagrams and other properties. |
| Sectors | Energy Manufacturing including Industrial Biotechology Transport |
| Description | Support for the UKCP consortium |
| Amount | £11,378 (GBP) |
| Funding ID | EP/P022030/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 03/2017 |
| End | 03/2021 |
| Description | MPIE Düsseldorf |
| Organisation | Max Planck Society |
| Department | Max Planck Institute for Iron Research |
| Country | Germany |
| Sector | Charity/Non Profit |
| PI Contribution | Jointly developed a theory for calculations of anharmonic free energy with DFT accuracy, contributed to analysis and physical interpretation of simulations. |
| Collaborator Contribution | Jointly developed a theory for calculations of anharmonic free energy with DFT accuracy, contributed to analysis and physical interpretation of simulations. |
| Impact | Physics, Chemistry, Materials Science |
| Start Year | 2014 |