Objective
This work aims at the development and implementation of hierarchical computational approaches for predicting the thermodynamic and structural properties of glasses based on their composition and on the conditions of their formation. The atomistic configuration of a glassy material is envisioned as being trapped in the vicinity of local minima of the potential energy for long periods of time. Physical ageing and plastic deformation in response to externally imposed stress fields result from successive infrequent transitions between neighbouring local minima. Rate constants for these transitions will be obtained atomistically through multidimensional Transition State Theory (TST).
New TST-based simulation methods will be developed in order to study:
(1) physical ageing (distributions of relaxation times and atomic displacements, temporal evolution of volume, enthalpy, and distribution of accessible volume);
(2) the response to large-strain mechanical deformations (stress-strain curve, yield point, evolution o f structural characteristics).
Two types of systems will be studied:
(a) mixtures of Lennard-Jones spheres, as a model for small-molecular weight glassy materials;
(b) atactic polystyrene.
The effects of temperature, history of vitrification and deformation rate will be quantified. Direct comparisons with experimental data will be performed.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
- natural sciences computer and information sciences software
- humanities history and archaeology history
- natural sciences chemical sciences polymer sciences
- engineering and technology materials engineering
- natural sciences computer and information sciences artificial intelligence computational intelligence
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP6-2002-MOBILITY-11
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Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
ZOGRAFOS/ATHENS
Greece
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.