Crystal Structure and Pair Potentials: A Molecular-Dynamics Study

19803,629 citationsJournal Article

Authors

Michele Parrinello · Argonne National Laboratory

Abstract

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.

Topics & Keywords

Thermodynamic and Structural Properties of Metals and Alloys Crystallography and molecular interactions Solid-state spectroscopy and crystallography

Publication Details

Published in: Physical Review Letters

Volume 45, Issue 14, pp. 1196-1199

DOI: 10.1103/physrevlett.45.1196

Field-Weighted Citation Impact: 29.59

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Crystal Structure and Pair Potentials: A Molecular-Dynamics Study

Authors

Abstract

Topics & Keywords

Publication Details