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Towards hydrogen metallization: an Ab initio approach; Vers la metallisation de l`hydrogene: approche AB initio

Abstract

The quest for metallic hydrogen is a major goal for both theoretical and experimental condensed matter physics. Hydrogen and deuterium have been compressed up to 200 GPa in diamond anvil cells, without any clear evidence for a metallic behaviour. Loubeyere has recently suggested that hydrogen could metallize, at pressures within experimental range, in a new Van der Waals compound: Ar(H{sub 2}){sub 2} which is characterized at ambient pressure by an open and anisotropic sublattice of hydrogen molecules, stabilized by an argon skeleton. This thesis deals with a detailed ab initio investigation, by Car-Parrinello molecular dynamics methods, of the evolution under pressure of this compound. In a last chapter, we go to much higher pressures and temperatures, in order to compare orbital and orbital free ab initio methods for the dense hydrogen plasma. (author) 109 refs.
Authors:
Publication Date:
Dec 31, 1998
Product Type:
Technical Report
Report Number:
CEA-R-5786
Reference Number:
SCA: 665430; PA: AIX-30:035059; EDB-99:083036; SN: 99002122255
Resource Relation:
Other Information: DN: 109 refs.; PBD: 1998
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ARGON HYDRIDES; COMPUTERIZED SIMULATION; HYDROGEN; LAGRANGIAN FUNCTION; MOLECULAR DYNAMICS METHOD; PHASE DIAGRAMS; PHASE STUDIES; PHASE TRANSFORMATIONS; VERY HIGH PRESSURE; 665430; OTHER TOPICS IN QUANTUM FLUIDS AND SOLIDS
OSTI ID:
10147046
Research Organizations:
CEA Bruyeres-le-Chatel, 91 (France). Dept. de Physique Theorique et Appliquee
Country of Origin:
France
Language:
French
Other Identifying Numbers:
Other: ON: DE99627777; TRN: FR9805516035059
Availability:
OSTI; NTIS (US Sales Only); INIS
Submitting Site:
FRN
Size:
119 p.
Announcement Date:
Sep 07, 1999

Citation Formats

Bernard, St. Towards hydrogen metallization: an Ab initio approach; Vers la metallisation de l`hydrogene: approche AB initio. France: N. p., 1998. Web.
Bernard, St. Towards hydrogen metallization: an Ab initio approach; Vers la metallisation de l`hydrogene: approche AB initio. France.
Bernard, St. 1998. "Towards hydrogen metallization: an Ab initio approach; Vers la metallisation de l`hydrogene: approche AB initio." France.
@misc{etde_10147046,
title = {Towards hydrogen metallization: an Ab initio approach; Vers la metallisation de l`hydrogene: approche AB initio}
author = {Bernard, St}
abstractNote = {The quest for metallic hydrogen is a major goal for both theoretical and experimental condensed matter physics. Hydrogen and deuterium have been compressed up to 200 GPa in diamond anvil cells, without any clear evidence for a metallic behaviour. Loubeyere has recently suggested that hydrogen could metallize, at pressures within experimental range, in a new Van der Waals compound: Ar(H{sub 2}){sub 2} which is characterized at ambient pressure by an open and anisotropic sublattice of hydrogen molecules, stabilized by an argon skeleton. This thesis deals with a detailed ab initio investigation, by Car-Parrinello molecular dynamics methods, of the evolution under pressure of this compound. In a last chapter, we go to much higher pressures and temperatures, in order to compare orbital and orbital free ab initio methods for the dense hydrogen plasma. (author) 109 refs.}
place = {France}
year = {1998}
month = {Dec}
}