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)
- Max Planck Society (Collaboration)
- HARVARD UNIVERSITY (Collaboration)
- Brown University (Collaboration, Project Partner)
- Tata Steel Europe (Collaboration)
- University of California, Santa Barbara (Collaboration, Project Partner)
- Polytechnic School INRIA (Collaboration)
- Princeton University (Collaboration, Project Partner)
- École Polytechnique (Project Partner)
- Corus (Project Partner)
- Harvard University (Project Partner)
- Max Planck Institute for Intelligent Systems (Project Partner)
People |
ORCID iD |
| Alessandro De Vita (Principal Investigator) |
Publications
Bianchini F
(2016)
Modelling defects in Ni-Al with EAM and DFT calculations
in Modelling and Simulation in Materials Science and Engineering
Choudhury R
(2010)
Molecular dynamics studies of the dissociated screw dislocation in silicon.
in Journal of physics. Condensed matter : an Institute of Physics journal
Csányi G
(2007)
Theory of Defects in Semiconductors
Glielmo A
(2017)
Accurate interatomic force fields via machine learning with covariant kernels
in Physical Review B
Kermode J
(2008)
Low-speed fracture instabilities in a brittle crystal
in Nature
Makov G
(2009)
Ab initio based multiscale modelling for materials science
in Modelling and Simulation in Materials Science and Engineering
Moras G
(2007)
Modelling (100) hydrogen-induced platelets in silicon with a multi-scale molecular dynamics approach
in Physica B: Condensed Matter
Moras G
(2010)
Atomically smooth stress-corrosion cleavage of a hydrogen-implanted crystal.
in Physical review letters
| 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 |