ISSN:
1434-6036
Keywords:
PACS. 75.50.Bb Fe and its alloys - 81.30.Kf Martensitic transformations - 02.70.Ns Molecular dynamics and particle methods
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract: Results are presented of first-principles total-energy calculations and molecular-dynamics simulations of structural transformations in magnetic transition metal alloys like Fe1-xNix. While first-principles calculations allow to identify those structures having the lower total energy, molecular-dynamics simulations can be used to trace out the dependence of the transformation on temperature, composition, concentration of defects etc. We have used the method of the semi-empiric embedded-atom potential in the molecular-dynamics simulations which yields remarkable good results for the structural changes.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s100510050457
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