| | | | | | | webmail : intra-extra| Accès VPN| Accès IST| Contact | Français
Development of bond-order potentials for bridging the electronic to microstructural modelling hierarchies in materials science
Ralf Drautz
Department of Materials, University of Oxford, Oxford, UK
Tue, Sep. 18th 2007, 10:30
SRMP Bât 520 p.109, CEA-Saclay
A multi-scale modelling framework suitable for guiding the design of advanced alloys and steels must take into account defects, impurities and complex phases within its remit. As electronic structure calculations based on density functional theory are computationally expensive, there is a need for more simple yet robust interatomic potentials that are capable of describing defects and complex phases. In my talk I will show how interatomic potentials may be derived by systematically coarse-graining the electronic structure into effective interatomic interactions. The resulting analytic bond-order potential (BOP) may be regarded as a systematic extension of the second-moment Finnis-Sinclair potential to include higher moments. The analytic BOP depends explicitly on the valence of the transition metal element and predicts the structural trend from hcp to bcc to hcp to fcc that is observed across the non-magnetic 4d and 5d transition metal series. The potential also describes the different ferromagnetic moments of the alpha (bcc), gamma (fcc) and epsilon (hcp) phase of the 3d transition metal iron, the difference between the ferromagnetic and anti-ferromagnetic states as well as non-collinear spin-configurations. In addition, this new potential includes a correct description of alloy bonding within its remit. This analytic BOP may then be used in large scale atomistic simulations in order to derive the format as well as the parameterizations of microstructural models and in this ways for bridging to the microstructural length scale. R. Drautz and D.G. Pettifor, Phys. Rev. B 74, 174117 (2006)

 

Séminaire SRMP - Informations pratiques

Entrée sur le site du CEA de Saclay pour les séminaires SRMP

Afin de pouvoir entrer sur le site du CEA de Saclay veuillez adresser les données personnelles suivantes par courriel à :
(secrétariat) un avis d’entrée vous sera alors délivré :

 

Nom :

Prénom :

Date et lieu de naissance :

Nationalité :

Nom de l'employeur :

 

Ces informations doivent être envoyées au mieux deux jours avant la date du séminaire.>

Lors de votre venue vous devez vous présenter avec une carte d'identité ou un passeport en cours de validité. L'entrée sur le site se fait par l'entrée principale ou porte Nord (suivre le lien ci-dessous), un badge vous y sera remis. Demandez à l'accueil le Bât.520, ils vous renseigneront.
Les séminaires se déroulent au Bât. 520, pièce 109 (1er étage).
En cas de problème vous pouvez contacter le secrétariat au : 01 69 08 51 67


Formalities for entering the CEA Saclay site for SRMP seminars

To enter in CEA Saclay you need to send the following personal data to   (secretariat):

Informations utiles/Practical informations - Contact:

Informations:  Access to the CEA Saclay

 

Contact:

 

Last Name :

First Name :

Place and date of birth :

Nationality :

Employer Name :

These informations must be preferably sent at least two days before the seminar date.

 

When you come you must have a valid ID card or passport with you.

The entrance in CEA Saclay is through the main entrance or north entrance (see link below), a pass will be delivered. Ask at the “accueil” the path for the building 520. SRMP seminars take place in room 109 (first floor).

Any questions/troubles do not hesitate to contact our secretariat: 33 (0)1 01 69 08 51 67.


 

#38 - Last update : 11/02/2013

 

Retour en haut