Interfacial strengthening of metallic and ceramic alloys: a modelling framework for bridging length scales
Lead Research Organisation:
King's College London
Department Name: Physics
Abstract
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Organisations
- King's College London (Lead Research Organisation)
- HARVARD UNIVERSITY (Collaboration)
- University of California, Santa Barbara (Collaboration, Project Partner)
- Princeton University (Collaboration)
- Max Planck Society (Collaboration)
- Tata Steel Europe (Collaboration)
- Polytechnic School INRIA (Collaboration)
- Brown University (Collaboration)
- Corus (Project Partner)
- Harvard University (Project Partner)
- École Polytechnique (Project Partner)
- Brown University (Project Partner)
- Princeton University (Project Partner)
- Max Planck Institute for Intelligent Systems (Project Partner)
People |
ORCID iD |
Alessandro De Vita (Principal Investigator) |
Publications
Glielmo A
(2017)
Accurate interatomic force fields via machine learning with covariant kernels
in Physical Review B
Bianchini F
(2016)
Modelling defects in Ni-Al with EAM and DFT calculations
in Modelling and Simulation in Materials Science and Engineering
Zuliani F
(2010)
Enhanced Creep Resistance via Ion Exchange Processes in Al/Mgal 2 O 4 Composites
in Progress in Reaction Kinetics and Mechanism
Moras G
(2010)
Atomically smooth stress-corrosion cleavage of a hydrogen-implanted crystal.
in Physical review letters
Choudhury R
(2010)
Molecular dynamics studies of the dissociated screw dislocation in silicon.
in Journal of physics. Condensed matter : an Institute of Physics journal
Makov G
(2009)
Ab initio based multiscale modelling for materials science
in Modelling and Simulation in Materials Science and Engineering
Piscanec S
(2009)
DFT modelling of ceramic materials and interfaces
in International Journal of Materials and Product Technology
Kermode J
(2008)
Low-speed fracture instabilities in a brittle crystal
in Nature
Description | The grant enabled the full development of an atomistic modelling technique called "Learn On The Fly" LOTF, based on fundamental quantum mechanical (QM) theory, which proved particularly effective for investigating materials' mechanical properties which are affected by chemical reactions. Brittle materials were targeted, and output notably included (i) the first ever QM dynamical simulation of a complete stress-corrosion process, which rationalised how hydrogen atoms can be used to cut silicon wafers in the semiconductor industry (SmartCut; technology); (ii) the first QM study of dynamical instabilities incurred during the catastrophic brittle fracture of silicon crystals. |
Exploitation Route | The method developed during the project can be used by increasingly less-specialised operators, including industrial R&D personnel, and can be applied to increasingly large classes of materials. Delivering a simulation protocol which is generally applicable to all structural materials including metals, made it possible to participation in a UK program grant investigating hydrogen embrittlement, in close collaboration with major steel industrial groups (Tata Steel, Rolls-Royce, SKF, and ThissenKrupp Steel among others). |
Sectors | Aerospace Defence and Marine Chemicals Energy Environment |
Description | The project spawned (1) a EC-funded network which studied the development of advanced glass devices (in collaboration with Schott AG, based in Mainz); (2) a 4-year collaboration with the international mining company Rio Tinto Plc., which studied brittle fracture processes, in view of applications to rock crushing and grinding; (3) a collaboration with ANL and USAFLR which investigate advanced oxide interfaces and Ni superalloys for jet engine technologies. |
Sector | Manufacturing, including Industrial Biotechology |
Description | Brown University |
Organisation | Brown University |
Country | United States |
Sector | Academic/University |
Start Year | 2006 |
Description | Corus UK |
Organisation | Tata Steel Europe |
Country | United Kingdom |
Sector | Private |
Start Year | 2006 |
Description | Harvard University |
Organisation | Harvard University |
Country | United States |
Sector | Academic/University |
Start Year | 2006 |
Description | Max Planck Institute for Metal Research |
Organisation | Max Planck Society |
Department | Max Planck Institute for Metals Research |
Country | Germany |
Sector | Academic/University |
Start Year | 2006 |
Description | Polytechnic School INRIA |
Organisation | Polytechnic School INRIA |
Country | France |
Sector | Academic/University |
Start Year | 2006 |
Description | Princeton University |
Organisation | Princeton University |
Country | United States |
Sector | Academic/University |
Start Year | 2006 |
Description | University of California, Santa Barbara |
Organisation | University of California, Santa Barbara |
Country | United States |
Sector | Academic/University |
Start Year | 2006 |