Structural and dynamical properties of liquid alkaline-earth metals near the melting point

Wax, J.-F.; Albaki, R.; Bretonnet, Jean-Louis

doi:10.1103/physrevb.62.14818

Cited by 63 publications

(39 citation statements)

References 27 publications

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“…We also theoretically compute like others [22,23] the activation energy of pure constituents assuming liquid to obey Arrhenius law i.e. D = D 0 e ÀQ/RT .…”

Section: Resultsmentioning

confidence: 99%

Theoretical evaluation of structural and various associated properties of Al–Si melts

Mishra

Venkatesh

2008

Chemical Physics

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“…We also theoretically compute like others [22,23] the activation energy of pure constituents assuming liquid to obey Arrhenius law i.e. D = D 0 e ÀQ/RT .…”

Section: Resultsmentioning

confidence: 99%

Theoretical evaluation of structural and various associated properties of Al–Si melts

Mishra

Venkatesh

2008

Chemical Physics

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“…The logarithmic variation of the diffusion coefficient with temperature for pure Ag and In are calculated, which are then compared with the available experimental values [16,20].…”

Section: Tmentioning

confidence: 99%

Structural, thermodynamic and other associated properties of partially ordered Ag‐In alloy

Venkatesh¹,

Mishra

Rao

2003

Physica Status Solidi (b)

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Extensive computations have been performed using the Lebowitz solution of hard sphere mixtures as a reference system, and perturbed the hard sphere direct correlation function, C O ij (r), with square well attractive tail. We used mean spherical model to compute the total and partial direct correlation functions in the attractive and repulsive regions of the interacting potential of Ag-In alloy at different compositions. The potential parameters were those obtained for pure metals. With these potential parameters (the partial and total) structure factors were evaluated, and then Fourier transformed to get the partial and total radial distribution functions. Further the well-known Bhatia-Thornton correlation functions namely the numbernumber, concentration-concentration, and number-concentration correlation functions have been computed. We also obtained total and partial coordination numbers from partial and total pair correlation functions respectively. With the help of these pair correlation functions we give the distances between atoms namely Ag-Ag, In-In and Ag-In at different compositions of In in Ag-In alloy. It is found that these distances practically remain constant and are independent of composition, which has been attributed to the formation of segregated clusters of atomic dimensions. Using Kirkwood-Buff's equation, compressibillities have been calculated as a function of composition. The temperature derivative of diffusion coefficient for pure constituents has been formulated and the computed results were compared with the available experimental values. With this model the diffusion coefficients and the friction coefficients of the constituents have been obtained through the use of Helfand's trajectory principle with a reasonable success in the alloy as well. It is found that these metals of the alloy tend to segregate. The ratio of diffusion coefficients of the metals in the alloy is almost a constant and is equal to 0.9. This shows that the alloy forms a regular solution in spite of their tendency to segregate.

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“…Later on it was discovered that many other substances also demonstrate similar behavior. Some typical examples are silica, silicon, phosphorus and many others [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20].…”

Section: Introductionmentioning

confidence: 99%

Inversion of sequence of diffusion and density anomalies in core-softened systems

Fomin

Tsiok

Ryzhov

2011

The Journal of Chemical Physics

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In this paper we present a simulation study of water-like anomalies in core-softened system introduced in our previous publications. We investigate the anomalous regions for a system with the same functional form of the potential but with different parameters and show that the order of the region of anomalous diffusion and the region of density anomaly is inverted with increasing the width of the repulsive shoulder.

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Structural and dynamical properties of liquid alkaline-earth metals near the melting point

Cited by 63 publications

References 27 publications

Theoretical evaluation of structural and various associated properties of Al–Si melts

Theoretical evaluation of structural and various associated properties of Al–Si melts

Structural, thermodynamic and other associated properties of partially ordered Ag‐In alloy

Inversion of sequence of diffusion and density anomalies in core-softened systems

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