Density-functional calculation of the shock Hugoniot for diamond

2007 ◽  
Vol 76 (21) ◽  
Author(s):  
Nichols A. Romero ◽  
William D. Mattson
Keyword(s):  
Density Functional ◽  
Density Functional Calculation ◽  
Shock Hugoniot

Anisotropic gap of superconductingCaC6: A first-principles density functional calculation

2007 ◽  
Vol 75 (2) ◽  
Author(s):  
A. Sanna ◽  
G. Profeta ◽  
A. Floris ◽  
A. Marini ◽  
E. K. U. Gross ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Calculation

scholarly journals Measuring the structure and equation of state of polyethylene terephthalate at megabar pressures

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
J. Lütgert ◽  
J. Vorberger ◽  
N. J. Hartley ◽  
K. Voigt ◽  
M. Rödel ◽  
...  
Keyword(s):  
Equation Of State ◽  
Polyethylene Terephthalate ◽  
Density Functional ◽  
Equations Of State ◽  
Md Simulations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Shock Hugoniot ◽  
Highly Correlated

AbstractWe present structure and equation of state (EOS) measurements of biaxially orientated polyethylene terephthalate (PET, $$({\hbox {C}}_{10} {\hbox {H}}_8 {\hbox {O}}_4)_n$$ ( C 10 H 8 O 4 ) n , also called mylar) shock-compressed to ($$155 \pm 20$$ 155 ± 20 ) GPa and ($$6000 \pm 1000$$ 6000 ± 1000 ) K using in situ X-ray diffraction, Doppler velocimetry, and optical pyrometry. Comparing to density functional theory molecular dynamics (DFT-MD) simulations, we find a highly correlated liquid at conditions differing from predictions by some equations of state tables, which underlines the influence of complex chemical interactions in this regime. EOS calculations from ab initio DFT-MD simulations and shock Hugoniot measurements of density, pressure and temperature confirm the discrepancy to these tables and present an experimentally benchmarked correction to the description of PET as an exemplary material to represent the mixture of light elements at planetary interior conditions.

Band structure and optical properties of SbSeI: density-functional calculation

2007 ◽  
Vol 244 (10) ◽  
pp. 3673-3683 ◽  
Author(s):  
Harun Akkus ◽  
Ali Kazempour ◽  
Hadi Akbarzadeh ◽  
Amirullah M. Mamedov
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Density Functional Calculation
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