Simple Model for the Phase Coexistence and Electrical Conductivity of Alkali Fluids

Tarazona, P.; Chacón, Enrique; Hernandez, John P.

doi:10.1103/physrevlett.74.142

Cited by 20 publications

(29 citation statements)

References 19 publications

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“…It was only with very high precision experiments that it was possible to reveal the singularities in Ne, N 2 , C 2 H 4 , and C 2 H 6 . It was found that the predicted singular behaviour does indeed exist for nonconducting molecular fluids with the critical exponent (1 − α) [17]. The observation of large-diameter anomalies in cesium and rubidium is a most remarkable result.…”

Section: Bulk Critical Phenomenamentioning

confidence: 80%

“…In all these models a central role is played by the assumption that the intermolecular potentials are functions of thermodynamic variables. For molecular fluids, it was suggested that the physical origin of the state dependence leading to the anomaly is the three-body interaction [17]. There is a natural connection between this explanation and the observation of large amplitude diameter anomalies in cesium, rubidium, and mercury.…”

Section: Bulk Critical Phenomenamentioning

confidence: 94%

“…Moreover, chemical intuition suggests that strong attractive many-body forces between metal atoms in the presence of critical fluctuations should favour clustering on some appropriate timescale. Tarazona et al [17] introduced this latter point by means of a lattice gas model of the alkali metals which included the strong inhomogeneities due to clustering and atom formation. This model leads clearly to nonlinear behaviour of the rectilinear diameter.…”

Section: Bulk Critical Phenomenamentioning

confidence: 99%

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Fluid metals in the liquid‐vapour critical region

Hensel¹,

Pilgrim

2003

Contrib. Plasma Phys.

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Experimental results in the liquid vapour critical region of metals show that the metal-nonmetal transition noticeably influences, the electronic, thermodynamic, structural, dynamic and interfacial features of fluid metals. The main emphasis of the paper is on the intimate interplay between the changes in interparticle forces and the changes in the electronic structure associated with the pressure ionization.

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Section: Bulk Critical Phenomenamentioning

confidence: 80%

Section: Bulk Critical Phenomenamentioning

confidence: 94%

Section: Bulk Critical Phenomenamentioning

confidence: 99%

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Fluid metals in the liquid‐vapour critical region

Hensel¹,

Pilgrim

2003

Contrib. Plasma Phys.

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“…3) [8]; in constrast with the 'local' conductivities which hardly change. Specially in the vapor branch, it is quite inaccurate to estimate the 'mesoscopic' conductivities assuming uncorrelated ionic positions, or those which are only short-range correlated as hard-sphere (HS).…”

Section: Electrical Conductivitymentioning

confidence: 93%

Thermodynamic properties and electrical conductivity of a tight-binding hard-sphere model for liquid metals

Chacón

Tarazona

Vergés

et al. 2007

Journal of Non-Crystalline Solids

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“…Thus, this is a closed system with the distribution of site occupations and the electronic free en-ergy requiring self-consistent determination for each set of thermodynamic conditions. It seems reasonable to attempt a description of the electronic free energy (3) for each value of T , and representative ensembles of site occupations, as a function of the nn environments of the occupied sites [7,8]. Thus, we try a least-squares fit, to such ensembles of realizations, with a trial form:…”

Section: 2monte Carlo Simulationmentioning

confidence: 99%

Thermodynamic and electronic properties of a tight-binding lattice-gas model

Reinaldo-Falagán

Tarazona

Chacón

et al. 1997

J. Phys.: Condens. Matter

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Thermodynamic and electronic properties are obtained for a lattice-gas model fluid with self-consistent, partial, occupation of its sites; the self consistency consists in obtaining ionic configurations from grand-canonical Monte Carlo simulations based on fits to the exact, electronic, tight-binding energies of isothermal ensembles of those same ionic configurations. The energy of an ion is found to be a concave-up function of its local coordination. Liquid-vapor coexistence densities and the electrical conductivity, which shows a metal-nonmetal transition, have been obtained. 1.IntroductionThe statistical mechanics of simple insulating liquids is a well developed subject, with different approaches being used to obtain the thermodynamics and the correlation structure, from the additive pairwise interaction potential between atoms or molecules [1]. A quantummechanical study of the atomic or molecular structures provides the interatomic potential, but, in all other aspects, the interaction is decoupled from the classical statistical-physics problem of obtaining the positions and correlations of the atoms. One of the more striking deviations from this simple liquid behavior is provided by liquid metals, in which the conduction electrons are fully delocalized and the system has to be treated as a mixture of ions ( with classical statistics) and electrons (with Fermi-Dirac statistics). The study of dense liquid metals, near the triple-point temperature, has been based on a double perturbative expansion [2] around a reference simple fluid for the ions, and around the jellium model for the conduction electrons. The vapor, at coexistence with the liquid metal, has a qualitatively different electronic structure, with the valence electrons localized in neutral atoms or clusters. At low temperature, the vapor has extremely low density and is almost trivial. In the neighborhood of the critical point, and of the metal-nonmetal transition region, the interrelation between electronic delocalization and ionic structure becomes crucial, and the approaches valid at low temperature fail qualitatively.Recent experimental data on the critical region of the alkali fluids [3] provide strong motivation for a more extensive theoretical study of these systems [4,5]. Our main objective here is to set a minimal model, including the main relevant features of the coupling between the electronic and the ionic structure, to analyze the statisticalphysics problem posed by these systems. We have reported [6] preliminary calculations using this approach. In our model, we forsake the 'state of the art' description of liquid metals in condensed matter physics, and our model neglects aspects of the problem which are certainly relevant for some properties of these systems. However, we show that many qualitative effects of the coupling between electronic and ionic structures are already present in a very simple model. This approach allows the study of the critical region through Monte Carlo simulation with system of large size, compared with ...

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Simple Model for the Phase Coexistence and Electrical Conductivity of Alkali Fluids

Cited by 20 publications

References 19 publications

Fluid metals in the liquid‐vapour critical region

Fluid metals in the liquid‐vapour critical region

Thermodynamic properties and electrical conductivity of a tight-binding hard-sphere model for liquid metals

Thermodynamic and electronic properties of a tight-binding lattice-gas model

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