Structure and Inter-Diffusion Coefficients of Liquid Na x K1−x Alloys

Abstract

Structure and atomic transport properties of liquid Na-K alloys are reported. Inter-diffusion coefficients of liquid Na x K 12x , alloys are calculated using scaling law proposed by Samanta et al. following Dzugutov which express the possible relationship between the excess entropy and diffusion coefficient. The interatomic interactions are described from the individual version of the electron-ion potential proposed by Fiolhais et al. The partial pair distribution functions and structure factors are calculated from the solution of Ornstein-Zernike integral equation with Rogers-Young closure. The evaluation with the composition of static structure and interdiffusion properties are discussed.

Structure and Electrical Resistivities of Liquid Al and Ga Metals and Their Binary Alloys

“…α i , β i , and A i denote the parameters of the potential tabulated by the authors [12] and β i and A i are expressed in terms of α i as It is noteworthy that this model provides an accurate description of the interactions in the liquid metal alloys as we have already observed [13][14][15][16][17][18][19]. The values of pseudopotential form factor parameters used in this study given by Fiolhais et al [12] are listed in Table 1 with input densities and temperatures.…”

“…To describe interionic interactions, we have used the individual version of the local pseudopotential proposed by Fiolhais et al [11,12] which was developed for the solid state in requiring the main electronic features to be correctly predicted, and could be transferable to other environments as tested for liquid binary metal alloys [13][14][15][16][17][18][19]. The partial structure factors S i j (q) are determined from the solution of the OrnsteinZernike equation with the hybridized mean spherical approximation (HMSA) closure [20][21][22] which has been tested successfully for alkali as well as transition metals, and its reliability has been demonstrated in applications to a great variety of liquid oneor two-component realistic systems [18,[23][24][25][26][27][28].…”

Estimation of Component Activities and Molar Excess Gibbs Energy of 19 Binary Liquid Alloys from Partial Pair Distribution Functions in Literature

“…To ensure the credibility of the method, it is necessary to do validation of a large number of systems, and liquid alloys that can be found in the literature are used as the target of method validation. The PPDF data used in this work were obtained from the published literature, and the specific alloys were Al-Au [49], Al-Cu [50], Al-Co [51], Al-Ge [52], Al-In [53], Al-Mg [54], Al-Si [55], Al-Sn [56], Bi-Pb [57], Co-Ni [58], Cs-K [59], Cu-Fe [60], Cu-Mg [61], Cu-Sb [62], Cu-Zr [63], Fe-Ni [58], K-Na [64], Mg-Si [65], and Mg-Zn [66]. Hardy and Flemr respectively considered model parameters containing molecular potential energy information to be a function of composition [67,68].…”

Estimation of Two Component Activities of Binary Liquid Alloys by the Pair Potential Energy Containing a Polynomial of the Partial Radial Distribution Function

“…Co-Ni [20] Al-Zn [21] Cu-Ni [22] Al-Ni [23] Cu-Fe [24] Ge-Sn [25] Ag-Cu [23] Pb-Sb [26] Al-Si [27] Al-Co [28] System Li-Mg [29] Sb-Sn [30] Cu-Zr [31] K-Na [32] Pb-Sn [33] Al-Mg [34] Cs-K [35] Li-Na [36] Au-Cu [37] Al-Li [38] System Nb-Zr [39] Ni-Pd [40] Cu-Mg [41] Al-Ca [42] Ni-Zr [43] Al-Sn [44] Al-Cu [45] Nb-Ni [46] Cu-Sn [47] Au-Si [48] System Li-Sn [49] Fe-Si [50] Ag-In [51] Ge-Te [52] Al-Au [53] Cu-Sb [54] The RSM has a tunable parameter Ω ij . The average coordination number Z is obtained using the pure coordination number of the two components.…”