Atomic Structurethe Observation of Chemical Short Range Order in Liquid and Amorphous Metallic Systems by Diffraction Methods

Chieux, P.; Ruppersberg, H.

doi:10.1051/jphyscol:1980838

Cited by 52 publications

(17 citation statements)

References 2 publications

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“…The clustering discussed here should not be viewed just as a manifestation of critical fluctuations. Near a liquid−liquid critical point, the composition composition correlation function G cc ( r ) becomes long ranged reflecting the large composition fluctuations that occur near the critical point displays the composition composition correlation function at T = 297 K for X = 0.3, 0.5, and 0.7.…”

Section: Discussionmentioning

confidence: 99%

Molecular Dynamics Study of Water−Acetonitrile Mixtures

Mountain

1999

J. Phys. Chem. A

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The results of a molecular dynamics simulation study of water acetonitrile mixtures over the temperature range 297−415 K are reported. The emphasis is on the microheterogeneous structure present in these mixtures for compositions ranging from 0.1−0.9 mole fraction of water. The characterization of the microstructure is presented in terms of site−site pair correlation functions and in terms of the size and shape of water clusters and acetonitrile clusters.

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Section: Discussionmentioning

confidence: 99%

Molecular Dynamics Study of Water−Acetonitrile Mixtures

Mountain

1999

J. Phys. Chem. A

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“…This fact is the rule, rather than the exception, when the electronegativity difference between the constituents, Δχ, is large as in Li-Pb (χ Li = 0.98, χ Pb = 2.33 in Pauling scale). In this system the measured thermodynamic, electrical and magnetic properties exhibit pronounced deviations from ideality at specific stoichiometric compositions [3,4]. Electron transfer from Li to Pb, gives rise to ionic bonding and preferred heterocoordination.…”

Section: Introductionmentioning

confidence: 96%

Interatomic potential for the compound-forming Li–Pb liquid alloy

Fraile

Cuesta‐López

Caro

et al. 2014

Journal of Nuclear Materials

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Atomistic simulations of liquid alloys face the challenge of correctly modeling basic thermodynamic properties. In this work we present an interatomic potential for the Li-Pb system, as well as a study of physical properties of Li-Pb alloys. Despite the complexity due to Li-Pb being a compound forming system where charge transfer is expected, we show here how the empirical EAM formalism is able to satisfactorily describe several physical properties in a wide range of Li concentration. Application of our potential to Li-Pb eutectic allows us to correctly predict many physical properties observed experimentally and calculated with ab initio techniques, providing in this way a potential suitable for future studies in the context of tritium breeder blanket designs in Fusion technology.

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“…The free energy of mixing ( ) M G of liquid In-Na alloy at 713 K has been computed through equation (2). Those values of order energy and interaction energies are considered which when substituted into equation (2) give us values of G M that are very close to experimentally observed values from [22].…”

Section: Mixing Propertiesmentioning

confidence: 59%

Thermodynamic properties of liquid InNa alloys

Mishra¹,

Milanarun²

2012

BIBECHANA

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Concept of complex formation model has been applied to account for the thermodynamic properties of liquid InNa alloy. The theoretical study reveals that the intermetallic compound In 3 Na 2 exists at stoichiometric composition. Our expressions reproduce successfully the asymmetric behaviour of free energy of mixing, enthalpy of mixing, s-type entropy of mixing, CSRO and phase separation in liquid InNa alloy. It is found that Na atoms segregate on the surface. The study reveals that various factors such as size difference and electronegative factor are not sufficient to account for the asymmetry in the system. The low value of order energy suggests that In-Na is a weak interacting system.

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Atomic Structurethe Observation of Chemical Short Range Order in Liquid and Amorphous Metallic Systems by Diffraction Methods

Cited by 52 publications

References 2 publications

Molecular Dynamics Study of Water−Acetonitrile Mixtures

Molecular Dynamics Study of Water−Acetonitrile Mixtures

Interatomic potential for the compound-forming Li–Pb liquid alloy

Thermodynamic properties of liquid InNa alloys

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