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Ab initio investigation of the melting line of nitrogen at high pressure

Davide Donadio, Leonardo Spanu, Ivan Duchemin, Francois Gygi, and Giulia Galli
Phys. Rev. B 82, 020102(R) – Published 22 July 2010

Abstract

Understanding the behavior of molecular systems under pressure is a fundamental problem in condensed-matter physics. In the case of nitrogen, the determination of the phase diagram and, in particular, of the melting line, are largely open problems. Two independent experiments have reported the presence of a maximum in the nitrogen melting curve, below 90 GPa, however the position and the interpretation of the origin of such maximum differ. By means of ab initio molecular-dynamics simulations based on density-functional theory and thermodynamic integration techniques, we have determined the phase diagram of nitrogen in the range between 20 and 100 GPa. We find a maximum in the melting line, related to a transformation in the liquid, from molecular N2 to polymeric nitrogen accompanied by an insulator-to-metal transition.

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  • Received 8 July 2010

DOI:https://doi.org/10.1103/PhysRevB.82.020102

©2010 American Physical Society

Authors & Affiliations

Davide Donadio

  • Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany and Department of Chemistry, University of California, Davis, California 95616, USA

Leonardo Spanu

  • Department of Chemistry, University of California, Davis, California 95616, USA

Ivan Duchemin

  • Department of Applied Science, University of California, Davis, California 95616, USA

Francois Gygi

  • Department of Computer Science, University of California, Davis, California 95616, USA and Department of Applied Science, University of California, Davis, California 95616, USA

Giulia Galli

  • Department of Chemistry, University of California, Davis, California 95616, USA and Department of Physics, University of California, Davis, California 95616, USA

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Issue

Vol. 82, Iss. 2 — 1 July 2010

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