Firstprinciples calculations of the equation of state and electrical conductivity of steel
Abstract
Quantum molecular dynamics based on density functional theory offers a new paradigm for determination of denseplasma properties. The variation of pressure and electrical conductivity with density and temperature can be calculated without empirical input. For aluminum, our calculations [1] are in very good agreement with exploding wire data. Here we study stainless steel between 4000 and 30000 K using the same approach; spanning more than an order of magnitude in density. We focus on the thermophysical properties in the warmdense matter region surrounding the critical point, which we determine to be around 9000 K. The electrical conductivity is calculated directly from the electronic wave functions, Ψ, using the KuboGreenwood formula, thus bypassing calculations of collision times and ionization degree. The results are being used to generate wide range EOS and conductivity tables (SESAME format) for use in HEDP modeling codes. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract DEAC0494AL85000. [1] M. P. Desjarlais et al. Phys. Rev. E 66, 025401 (R) (2002).
 Publication:

APS Division of Plasma Physics Meeting Abstracts
 Pub Date:
 October 2003
 Bibcode:
 2003APS..DPPUO2001M