Crystal Structure and Pair Potentials: A Molecular-Dynamics Study
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.
- Publication:
-
Physical Review Letters
- Pub Date:
- October 1980
- DOI:
- 10.1103/PhysRevLett.45.1196
- Bibcode:
- 1980PhRvL..45.1196P
- Keywords:
-
- 61.20.Ja;
- 05.70.Fh;
- 61.50.Cj;
- 64.70.Dv;
- Computer simulation of liquid structure;
- Phase transitions: general studies;
- Solid-liquid transitions