Structure of liquid Al Sn alloys

Roik, O.S.; Yakovenko, O.M.; Kazimirov, V. P.; Sokol’skii, V. È.; Golovataya, N.V.; Kashirina, Ya.O.

doi:10.1016/j.molliq.2021.115570

Cited by 11 publications

(6 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…( ) S 0 CC can be obtained experimentally [10,43] through activity data of liquid binary alloys, however in present study it has been theoretically derived using long wavelength limit AL type PSFs without using any adjusting parameter. The computed values of partial structure factors in the long wavelength limit of ( 1.…”

Section: Chemical Orderingmentioning

confidence: 95%

See 1 more Smart Citation

Correlation between structures and atomic transport properties of compound forming liquid Cu-In alloys

Lalnuntluanga¹,

Lalneihpuii²,

Pachuau³

et al. 2022

Phys. Scr.

View full text Add to dashboard Cite

The Lebowitz solution of the Percus-Yevick hard-sphere mixture is invoked with the square-well potential function to determine Ashcroft-Langreth type three partial correlation functions in binary Cu-In liquid alloys. These computed partial correlation functions have been employed to generate Bhatia-Thornton fluctuations in the considered melts. Using these structural parameters we investigate the temperature and composition-dependent diffusion coefficients of considered melts. The computed values of concentration-concentration fluctuations, in the long-wavelength limit and the Warren-Cowley short-range order parameter, show the formation of chemical compounds between unlike atoms in the In-rich region of Cu-In melts. We find a very good agreement between theoretically formulated and computed data of with the corresponding experimental values. Computed results of and suggest that hetero coordination is favorable over homo coordination in the investigated melts. The validity of the Stokes-Einstein relation was observed over a wide range of temperature and composition in the investigated melts. Further, a new correlation between two body pair excess entropy and the Stoke-Einstein relation has been formulated for square-well binary liquid alloys. Surface tension and compressibility as a function of In composition have been computed through microscopic structural functions of the alloys. Computed , , surface tension and ratio of mutual to intrinsic diffusion (Dm/Did) are found comparable to available simulated data. The computed values of shear viscosity are in good agreement with the experimental data. Calculated results suggest that the combination of hard sphere potential with square-well tail under mean spherical model approximation is one of the good method for determining the structures and transport coefficients of compound forming binary liquid alloys.

show abstract

Section: Chemical Orderingmentioning

confidence: 95%

“…The chemical short-range order and BT concentration fluctuation in the long wavelength limit are two important parameter to analyze the complexities in the alloys, which is reported by many authors [10,32,43].…”

Section: Chemical Orderingmentioning

confidence: 96%

Correlation between structures and atomic transport properties of compound forming liquid Cu-In alloys

Lalnuntluanga¹,

Lalneihpuii²,

Pachuau³

et al. 2022

Phys. Scr.

View full text Add to dashboard Cite

show abstract

“…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].…”

Section: Calculation Of Thermodynamic Model Parametersmentioning

confidence: 99%

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

Wang

Chen

Tao

2023

Metals

View full text Add to dashboard Cite

This work proposes a new method for estimating the molar excess Gibbs energy and activity of liquid alloy based on recent research. The local composition theory provides a connection between the structures of liquid alloys and the thermodynamic models. The partial pair distribution function (PPDF) was utilized to calculate the parameters of the MIVM, RSM, Wilson, and NRTL. The statistics of the number of molecular pairs of MIVM and RSM were rewritten, which resulted in new forms of the two models. To enhance the NRTL’s estimation performance, the coordination number was incorporated into it (M-NRTL). The aforementioned model and Quasi-chemical model (QCM) were utilized to estimate the excess Gibbs energy and activity of 19 alloys. The alloys contained multiple sets of PPDFs, which enabled the calculation of multiple sets of model parameters. The work examined the impact of expressing the model parameters as first-order linear functions of the components or as constants on the accuracy of the estimation. The parameters were treated as constants. MIVM, RSM, and M-NRTL provided an average relative deviation (ARD) of activity of less than ±20% for 15, 10, and 9 alloys by estimation. When model parameters were expressed as a function of components, QCM showed the best estimation performance, having nine alloys with an ARD of less than ±20%. The number of alloys with an ARD of less than ±20% corresponding to MIVM, RSM, Wilson, NRTL, and M-NRTL was six, five, three, five, and two, respectively. This new method offers simplicity, numerical calculation stability, and excellent reproducibility.

show abstract

“…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.…”

Section: Systemmentioning

confidence: 99%

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

Hang,

Tao

2023

Metals

View full text Add to dashboard Cite

An investigation of partial radial distribution functions and atomic pair potentials within a system has established that the existing potential functions are rooted in the assumption of a static arrangement of atoms, overlooking their distribution and vibration. In this study, Hill’s proposed radial distribution function polynomials are applied for the pure gaseous state to a binary liquid alloy system to derive the pair potential energy. The partial radial distribution functions of 36 binary liquid alloy systems from the literature were used to bring in four thermodynamic models for validation. Results show that the molecular interaction volume model (MIVM) and regular solution model (RSM) outperform other models when an asymmetric method is used to calculate the partial radial distribution function. The MIVM exhibits an average SD of 0.095 and an average ARD of 32.2%. Similarly, the RSM demonstrates an average SD of 0.078 and an ARD of 32.2%. The Wilson model yields an average SD of 0.124 and an average ARD of 226%. The nonrandom two-liquid (NRTL) model exhibits an average SD of 0.225 and an average ARD of 911%. On applying the partial radial distribution function symmetry method, the MIVM and RSM outperform the other models, with an average SD of 0.143 and an average ARD of 165.9% for the MIVM. The RSM yields an average SD of 0.117 and an average ARD of 208.3%. The Wilson model exhibits the average values of 0.133 and 305.6% for SD and ARD, respectively. The NRTL model shows an average SD of 0.200 and an average ARD of 771.8%. Based on this result, the influence of the symmetry degree on the thermodynamic model is explored by examining the symmetry degree as defined by the experimental activity curves of the two components.

show abstract

Structure of liquid Al Sn alloys

Cited by 11 publications

References 30 publications

Correlation between structures and atomic transport properties of compound forming liquid Cu-In alloys

Correlation between structures and atomic transport properties of compound forming liquid Cu-In alloys

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

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

Contact Info

Product

Resources

About