Ab initio molecular dynamics: Relationship between structural phases and the sound velocity in dense hydrogen
1 Nuclear Fusion Institute, ETSII, Polytechnic University of Madrid - Madrid, Spain
2 University of Burgos, Science and Technology Park - Plaza Misael Bañuelos s/n., 09001, Burgos, Spain
Received: 27 June 2014
Accepted: 22 September 2014
The phase diagram and the possible stable structures of molecular solid hydrogen are intriguing physical phenomena that still remain to be fully unveiled. Particularly, its transition to metallic hydrogen at high pressures is currently a hot topic of discussion. This letter reports a simulation method that links the ab initio, quantum molecular dynamic and mechanical properties calculations to study the relation between the structural phase transitions and sound velocity in solid molecular hydrogen. The pressure range studied is from 0.1 GPa to 180 GPa, at 15 K temperature, thereby our aim is to simulate the conditions of manufacture, handling and early stages of compression of the target fuel used in confinement inertial fusion. Phase I degeneration below 1 GPa is discussed.
PACS: 67.80.F- – Solids of hydrogen and isotopes / 31.15.A- – Ab initio / 62.50.-p – High-pressure effects in solids and liquids
© EPLA, 2014