J. Phys. IV France 11 (2001) Pr8-17-Pr8-22
Large-scale molecular-dynamics study of the nucleation process of martensite in Fe-Ni alloysK. Kadau1, P. Entel1, T.C. Germann2, P.S. Lomdahl2 and B.L. Holian2
1 Theoretische Tieftemperaturphysik, Gerhard-Mercator-Universität Duisburg, Lotharstrasse 1, 47048 Duisburg, Germany
2 Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, U.S.A.
High-performance large-scale molecular-dynamics (MD) simulations provide an atomistic insight of the nucleation process in Fe80Ni20. With the MD code SPaSM (Scalable Parallel Short-range Molecular Dynamics ) it is possible to follow the nucleation and further growth of the martensite structure (bcc) for more than one million atoms. The simulations show that the nucleation process is heterogeneous, at pre-existing defects. Further growth of the martensite structure into the austenite matrix (fcc) forms a typical twin structure on the nanoscale. Analysis of energy barriers between the martensite and the austenite can be used to interpret the nucleation process.
© EDP Sciences 2001