The European Physical Journal B

ISSN: 1434-6028 (printed version)
ISSN: 1434-6036 (electronic version)

Table of Contents

Abstract Volume 5 Issue 3 (1998) pp 379-388

Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations

P. Entel (a), R. Meyer, K. Kadau, H.C. Herper, E. Hoffmann

Theoretische Tieftemperaturphysik, Gerhard-Mercator-Universität Duisburg, 47048 Duisburg, Germany

Received: 3 February 1998 / Revised: 4 May 1998 / Accepted: 24 June 1998

Abstract: Results are presented of first-principles total-energy calculations and molecular-dynamics simulations of structural transformations in magnetic transition metal alloys like Fe_1-xNi_x. 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.

PACS. 75.50.Bb Fe and its alloys - 81.30.Kf Martensitic transformations - 02.70.Ns Molecular dynamics and particle methods

(a) email: entel@thp.uni-duisburg.de

Article in PDF format (426 KB)

Online publication: October 26, 1998
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