Optical properties of water at high temperature

Journal Article · Fri Apr 15 00:00:00 EDT 2011 · Physics of Plasmas

DOI:https://doi.org/10.1063/1.3574507· OSTI ID:21537665

French, Martin; Redmer, Ronald ^[1]

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1. Universitaet Rostock, Institut fuer Physik, D-18051 Rostock (Germany)

We calculate optical properties of water along the principal Hugoniot curve from ambient conditions up to temperatures of 130 000 K with density functional theory (DFT) and the Kubo-Greenwood formula. The effect of the exchange correlation functional is examined by comparing the generalized gradient approximation with a hybrid functional that contains Fock exchange. We find noticeable but moderate differences between the respective results which decrease rapidly above 80 000 K. The reflectivity along the principal Hugoniot is calculated and a good qualitative but fair quantitative agreement with available experimental data is found. Our results are of general relevance for calculations of optical properties with DFT at zero and elevated temperature.

• OSTI ID: 21537665
• Journal Information: Physics of Plasmas, Vol. 18, Issue 4; Other Information: DOI: 10.1063/1.3574507; (c) 2011 American Institute of Physics; ISSN 1070-664X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
DENSITY FUNCTIONAL METHOD
REFLECTIVITY
TEMPERATURE RANGE OVER 4000 K
WATER
CALCULATION METHODS
HYDROGEN COMPOUNDS
OPTICAL PROPERTIES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
SURFACE PROPERTIES
TEMPERATURE RANGE
VARIATIONAL METHODS