Structure of liquid Cu–Sb alloys by ab initio molecular dynamics simulations, high temperature X-ray diffraction, and resistivity

Guo, Fengxiang; Tian, Yu; Qin, Jingyu; Xu, Rongfu; Zhang, Yong; Qin, Xubo; Tian, Xuelei; Sun, Yucheng

doi:10.1007/s10853-013-7262-4

Cited by 7 publications

(6 citation statements)

References 43 publications

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“…It is significant to note that the BCC or FCC cell clusters, alone, do not provide a good fit. Only in combination do they provide a reasonable fit, consistent with recent studies of binary liquid alloys containing mixed cluster types 45 …”

Section: Room Temperature Microstructuressupporting

confidence: 87%

Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy

et al. 2015

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The alloy-design strategy of combining multiple elements in near-equimolar ratios has shown great potential for producing exceptional engineering materials, often known as 'high-entropy alloys'. Understanding the elemental distribution, and, thus, the evolution of the configurational entropy during solidification, is undertaken in the present study using the Al 1.3 CoCrCuFeNi model alloy. Here we show that, even when the material undergoes elemental segregation, precipitation, chemical ordering and spinodal decomposition, a significant amount of disorder remains, due to the distributions of multiple elements in the major phases. The results suggest that the high-entropy alloy-design strategy may be applied to a wide range of complex materials, and should not be limited to the goal of creating single-phase solid solutions.

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Section: Room Temperature Microstructuressupporting

confidence: 87%

Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy

et al. 2015

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“…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

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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.

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“…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

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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.

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Structure of liquid Cu–Sb alloys by ab initio molecular dynamics simulations, high temperature X-ray diffraction, and resistivity

Cited by 7 publications

References 43 publications

Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy

Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy

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

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