Crystal surface simulations

Project Information

CRYSURFSIM

Grant agreement ID: 274571

Project closed

Start date 3 January 2012

End date 2 January 2014

Funded under

• Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)

Total cost € 209 092,80

EU contribution € 209 092,80

Coordinated by

THE CHANCELLOR MASTERS AND SCHOLARS OF THE UNIVERSITY OF CAMBRIDGE
United Kingdom

Objective

"Crystals exhibit various external morphologies ranging from the dendritic forms of snow crystals, the needle shape of epsom salt or the cubic form of rock salt. Understanding, simulating and influencing the crystal morphology is a major concern in today´s crystal morphology engineering. A widespread problem in industry is the appearance of undesired crystal morphologies giving rise to problems in handling and product-quality, or to such issues concerning the blinding of filters and tubes. Moreover, the design of crystal morphologies has gained an increasing interest within “for example” the pharmaceutical industry or the application of nanotechnology, because influencing the crystal morphology enables the crystal engineer to prepare materials with tailored physical and chemical properties.
The morphology of crystals is determined by many parameters, such as crystal structure, surface energy, supersaturation, temperature, pressure and the uptake of impurities. According to this, several methods exist to predict crystal morphologies favouring one of the driving parameters over the other. The aim of the proposed project CRYSURFSIM (crystal surface simulations) is to develop a unified crystal growth model that combines classical crystal growth theories with modern quantum mechanical simulations. Thus the bond valence deficiency model (BVD) developed by the applicant (Mutter, 2007), merging the geometrical crystal growth theories based on Bravais-Friedel-Donnay-Harker together with the bond valence approach of Brown (2002), will be extended by application of the Density Functional Theory (DFT), Molecular Dynamic Simulations (MDS), Lattice Dynamic Simulations (LDS) and Monte Carlo Simulations (MCS). This innovative approach to balance different crystal growth models with atomistic simulations will lead towards a harmonized model, by which crystal surface processes and crystal morphologies can be simulated satisfactorily."

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.

• engineering and technology › materials engineering › crystals
• engineering and technology › nanotechnology

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Programme(s)

• FP7-PEOPLE - Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)

Topic(s)

• FP7-PEOPLE-2010-IEF - Marie-Curie Action: "Intra-European fellowships for career development"

Call for proposal

FP7-PEOPLE-2010-IEF
See other projects for this call

Funding Scheme

MC-IEF - Intra-European Fellowships (IEF)

Coordinator

THE CHANCELLOR MASTERS AND SCHOLARS OF THE UNIVERSITY OF CAMBRIDGE

• EU contribution: € 209 092,80
• Address: TRINITY LANE THE OLD SCHOOLS ; CB2 1TN Cambridge ; United Kingdom
• Region: East of England › East Anglia › Cambridgeshire CC
• Activity type: Higher or Secondary Education Establishments
• Total cost: No data