Dataset Open Access

Data for: The structure in warm dense carbon

Vorberger, Jan; Plageman, Kai-Uwe; Redmer, Ronald

The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phases is investigated. We find increasing coordination numbers with an increase in density. From zero to 30 GPa, the liquid shows a decrease of packing efficiency with increasing temperature. However, for higher pressures, the coordination number increases with increasing temperature. Up to 1.5 eV and independent of the pressure up to 1500 GPa, a double-peak structure in the ion structure factors exists, indicating persisting covalent bonds. Over the whole pressure range from zero to 3000 GPa, the fluid structure and properties are strongly determined by such covalent bonds.

Files (92.2 GB)
Name Size
dftmd1.tar
md5:bb40429929e03609a33ea4b342c4b1d3
46.7 GB Download
dftmd2.tar
md5:83a5482f57c4bd3c421cc943f8287afe
42.5 GB Download
structure.zip
md5:4111a02d9afb8ae56215b66665d36577
2.9 GB Download
1,228
3,161
views
downloads
All versions This version
Views 1,2281,228
Downloads 3,1613,161
Data volume 100.0 TB100.0 TB
Unique views 230230
Unique downloads 9090

Share

Cite as