Pressure and electrical resistivity measurements on hot expanded nickel: Comparisons with quantum molecular dynamics simulations and average atom approaches
- CEA-DAM-DIF, Bruyeres Le Chatel, 91297 Arpajon Cedex (France)
We present experimental results on pressure and resistivity on expanded nickel at a density of 0.1 g/cm{sup 3} and temperature of a few eV. These data, corresponding to the warm dense matter regime, are used to benchmark different theoretical approaches. A comparison is presented between fully three-dimensional quantum molecular dynamics (QMD) methods, based on density functional theory, with average atom methods, that are essentially one dimensional. In this regime the evaluation of the thermodynamic properties as well as electrical properties is difficult due to the concurrence of density and thermal effects which directly drive the metal-nonmetal transition. Experimental pressures and resistivities are given in a tabular form with temperatures deduced from QMD simulations.
- OSTI ID:
- 21464551
- Journal Information:
- Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print), Vol. 82, Issue 4; Other Information: DOI: 10.1103/PhysRevE.82.046402; (c) 2010 The American Physical Society; ISSN 1539-3755
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
BENCHMARKS
COMPARATIVE EVALUATIONS
COMPUTERIZED SIMULATION
DENSITY
DENSITY FUNCTIONAL METHOD
ELECTRIC CONDUCTIVITY
EV RANGE
MOLECULAR DYNAMICS METHOD
NICKEL
NONMETALS
THERMODYNAMIC PROPERTIES
CALCULATION METHODS
ELECTRICAL PROPERTIES
ELEMENTS
ENERGY RANGE
EVALUATION
METALS
PHYSICAL PROPERTIES
SIMULATION
TRANSITION ELEMENTS
VARIATIONAL METHODS