TITLE:          Atomistic simulation of nano-defects in iron

SUBJECT:    The primary defects – vacancies and interstitials – that are produced in metals under irradiation tend to cluster and form nanometer-size defects.  These nanodefects, and in particular small self-interstitial loops, are suspected to play a crucial role in aging phenomena, responsible for the change in mechanical properties of the material.  The purpose of this work is to investigate the structure and energetics of these nanodefects in iron, by combining large scale electronic structure calculations and simulations based on a new empirical interatomic potential.

TOOLS:        Molecular dynamics simulations, ab initio calculations

PERIOD:     May – December 2006

STUDENT LEVEL:  Master in Physics or Materials Science             

French Level:   

RESPONSIBLE PERSON:
(address, phone, fax)
 
 
 
 
 

Dr. Franccis WILLAIME

SRMP

CEA / Saclay

91191 Gif-sur-Yvette Cedex, France

Phone:  +33 1 69 08 43 49
Fax:      +33 1 69 08 68 67
E-mail:  fwillaime@cea.fr