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Ab-Initio Simulation of Solid State Polymerization of Acetylene Under Pressure

Published online by Cambridge University Press:  10 February 2011

M. Bernasconi ,
M. Parrinello ,
G. L. Chiarotti ,
P. Focher  and
E. Tosatti
M. Bernasconi
Affiliation:
Istituto Nazionale Fisica della Materia and Dipartimento di Scienza dei Materiali, Università di Milano, Via Emanueli 15, 1–20126 Mialno, Italy Max-Planck Institut für Festkörperforschung, Heisenbergstr. 1, D-70569 Stuttgart, Germany
M. Parrinello
Affiliation:
Max-Planck Institut für Festkörperforschung, Heisenbergstr. 1, D-70569 Stuttgart, Germany
G. L. Chiarotti
Affiliation:
Istituto Nazionale Fisica della Materia and International School for Advanced Studies, Via Beirut 4, 1–34014 Trieste, Italy
P. Focher
Affiliation:
Istituto Nazionale Fisica della Materia and International School for Advanced Studies, Via Beirut 4, 1–34014 Trieste, Italy
E. Tosatti
Affiliation:
Istituto Nazionale Fisica della Materia and International School for Advanced Studies, Via Beirut 4, 1–34014 Trieste, Italy International Centre for Theoretical Physics, P.O. Box 586, 1–34014 Trieste, Italy
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Abstract

We have recently devised a new method for the ab initio simulation of solid-solid phase transformations under pressure. The method is here applied to the study of the solid-state polymerization of acetylene under pressure and the generation of hydrogenated amorphous carbon from compression of polyacetylene.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 499: Symposium DD – High Pressure Materials Research , 1997 , 407
Copyright
Copyright © Materials Research Society 1998

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References

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