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Phys. Rev. Lett. 45, 1196–1199 (1980)

Crystal Structure and Pair Potentials: A Molecular-Dynamics Study

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M. Parrinello* and A. Rahman
Argonne National Laboratory, Argonne, Illinois 60439

Received 31 July 1980; published in the issue dated 6 October 1980

With use of a Lagrangian which allows for the variation of the shape and size of the periodically repeating molecular-dynamics cell, it is shown that different pair potentials lead to different crystal structures.

© 1980 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.45.1196
DOI:
10.1103/PhysRevLett.45.1196
PACS:
61.20.Ja, 05.70.Fh, 61.50.Cj, 64.70.Dv

*On leave of absence from the Istituto di Fisica Teorica, Miramare, Trieste, Italy.