Concentration Dependence of the Structure of Liquid Li–Na Alloys

Mori, Hideyuki; Hoshino, Kozo; Watabe, Mitsuo

doi:10.1143/jpsj.61.1218

Cited by 9 publications

(3 citation statements)

References 23 publications

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“…The simultaneous reproduction of the two features has been an objective since the very early theoretical and CMD simulations of the system [66][67][68], where either one of the features was obtained but the other was either absent (in the case of the double peak) or severely underestimated (in the case of the small-k divergency). Recently Canales et al [69] have succeeded in obtaining both features by using LRT-CMD with NPA pseudopotentials constructed ab initio.…”

Section: Liquid Linamentioning

confidence: 99%

Pseudopotentials for the calculation of dynamic properties of liquids

González

López

2001

J. Phys.: Condens. Matter

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The calculation of dynamic properties of physical systems requires the knowledge of their total energy as a function of their configuration. In this paper we review some techniques for making this evaluation feasible in liquid systems, in particular liquid metals, through the use of pseudopotentials, and we also discuss how to construct the pseudopotentials in order to optimize their use within approximate theories for the total energy. Some results are given for pure metals and alloys.

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Section: Liquid Linamentioning

confidence: 99%

Pseudopotentials for the calculation of dynamic properties of liquids

González

López

2001

J. Phys.: Condens. Matter

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“…The MHNC-REP approximation has been applied by Mori et al to calculate the structural features of the Na 0.5 K 0.5 [19], Li x Na 1−x [35] and Na 0.5 Cs 0.5 [36] liquid alloys, leading to results in excellent agreement with the corresponding MD simulations.…”

Section: Liquid-state Theorymentioning

confidence: 93%

A theoretical study of the static structure of the liquid alloy

González

Meyer

et al. 1996

J. Phys.: Condens. Matter

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We present theoretical calculations for the static structure and ordering properties of the Na-K liquid alloy. Our theoretical approach is based on the neutral pseudoatom method for deriving the interatomic pair potentials, and on the modified-hypernetted-chain theory of liquids for obtaining the liquid structure, leading to a whole combination that is free of adjustable parameters. The results obtained predict a weak phase-separating tendency, in good agreement with the available experimental data.

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“…7 On the theoretical side, the possibility to model liquid alloys by using pairwise potentials derived from different pseudopotentials has been extensively exploited. [8][9][10][11][12][13][14][15] More recently, the development of first principles techniques 16 in which the energies and forces are derived from quantum mechanical electronic structure calculations opened new ways to study liquid metals and alloys.…”

Section: Introductionmentioning

confidence: 99%

Homocoordination preference in NaCs and LiNa liquid alloys by first principles molecular dynamics

Cabral

Martins

1999

The Journal of Chemical Physics

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We present structural and dynamics results based on Hellman-Feynman molecular dynamics for the liquid phase of the NaCs alloy at two Na concentrations (c Na ϭ0.6 and 0.8͒ and for the Li 0.61 Na 0.39 zero alloy at two temperatures (Tϭ590 K and 690 K͒. For NaCs the calculated structure factor S(k) is in very good agreement with data from neutron scattering experiments and the partial structure factors are compared to semiexperimental, theoretical and classical molecular dynamics predictions. We predict similar values for the self-diffusion coefficients of Na and Cs atoms in the Na 0.6 Cs 0.4 alloy. For LiNa the concentration-concentration structure factor is in good agreement with experimental data and our results for the dynamics are compared with data from classical molecular dynamics simulations.

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Concentration Dependence of the Structure of Liquid Li–Na Alloys

Cited by 9 publications

References 23 publications

Pseudopotentials for the calculation of dynamic properties of liquids

Pseudopotentials for the calculation of dynamic properties of liquids

A theoretical study of the static structure of the liquid alloy

Homocoordination preference in NaCs and LiNa liquid alloys by first principles molecular dynamics

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