ATMODALLOY

Atomic Scale Modeling of Concentrated Multi-Component Alloys

Coordinatore	CHALMERS TEKNISKA HOEGSKOLA AB    more  Organization address address: - city: GOETEBORG postcode: 41296 contact info Titolo: Ms. Nome: Annika Cognome: Hofling Email: send email Telefono: +46 31 7723208
Nazionalità Coordinatore	Sweden [SE]
Totale costo	100˙000 €
EC contributo	100˙000 €
Programma	FP7-PEOPLE Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	FP7-PEOPLE-2012-CIG
Funding Scheme	MC-CIG
Anno di inizio	2012
Periodo (anno-mese-giorno)	2012-11-01   -   2016-10-31

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	CHALMERS TEKNISKA HOEGSKOLA AB  Organization address address: - city: GOETEBORG postcode: 41296 contact info Titolo: Ms. Nome: Annika Cognome: Hofling Email: send email Telefono: +46 31 7723208	SE (GOETEBORG)	coordinator	100˙000.00

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 Obiettivo del progetto (Objective)

'The main goal of this proposal is to systematically develop atomic scale models of concentrated multi-component alloys. To this end, we will derive empirical interatomic potentials for W and Ti-based alloys and carry out simulations of thermodynamic, kinetic and mechanical properties. In this fashion, we aim to provide a pathway to an improved atomic scale understanding of these materials. The unique features of the present proposal are a novel approach to modeling the chemistry of multi-component systems and new algorithms for simulating alloy microstructures taking into account structural, chemical and temperature effects. Most alloys contain at least three key components. Yet at present almost all interatomic potentials are constrained to the description of binary interactions. We will adopt a recently developed scheme devised to overcome these limitations and generate interatomic potential models for concentrated multi-component alloys. Based on these models we will carry out an extensive characterization of phase diagrams, short and long-range order, precipitation, meta-stable phases, and mechanical properties. To this end, we will apply a novel hybrid molecular-dynamics/Monte Carlo algorithm that is capable of simultaneously taking into account structural, chemical and temperature effects. The method will be extended to allow for a variable total number of particles to enable studies of general solid-solid interfaces.'