The reassessment of the structural transition regions along the liquidus of Fe–Si alloys and a possible liquid–liquid structural transition in FeSi2 alloy

Li, Xinxin; Wang, Jin; Qin, Jingyu; Dong, Bangshao; Pan, Shaopeng

doi:10.1016/j.physleta.2018.06.019

Cited by 9 publications

(4 citation statements)

References 33 publications

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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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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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“…System Co-Ni [17] Al-Zn [18] Cu-Ni [19] Al-Ni [20] Cu-Fe [21] Ge-Sn [22] Ag-Cu [20] Pb-Sb [23] Al-Si [24] Al-Co [25] System Li-Mg [26] Sb-Sn [27] Cu-Zr [28] K-Na [29] Pb-Sn [30] Al-Mg [31] Cs-K [32] Li-Na [33] Au-Cu [34] Al-Li [35] System Nb-Zr [36] Ni-Pd [37] Cu-Mg [38] Al-Ca [39] Ni-Zr [40] Al-Sn [41] Al-Cu [42] Nb-Ni [43] Cu-Sn [44] Au-Si [45] System Li-Sn [46] Fe-Si [47] Ag-In [48] Ge-Te [49] Al-Au [50] Cu-Sb [51] The RSM has a tunable parameter ij Ω . The average coordination number Z [52] is obtained using the pure coordination number of the two components.…”

Section: Table 1 Partial Radial Distribution Function Of Binary Liqui...mentioning

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

Preprint

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An investigation of pair partial radial distribution functions and molecular 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 reported in literature were examined and then validated using four thermodynamic models. 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 a mean standard deviation (SD) of 0.095 and a mean absolute relative difference (ARD) of 32.2%. Similarly, the RSM demonstrates a mean SD of 0.078 and an ARD of 32.2%. The Wilson model yields a mean SD of 0.124 and a mean ARD of 226%. The nonrandom two-liquid (NRTL) model exhibits a mean SD of 0.225 and a mean ARD of 911%. On applying the partial radial distribution function symmetry method, the MIVM and RSM outperform the other approaches, with a mean SD of 0.143 and a mean ARD of 165.9% for the MIVM. The RSM yields a mean SD of 0.117 and an ARD of 208.3%. The Wilson model exhibits the mean 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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“…, H 2 O − and triphenyl phosphite), , binary alloys ( e.g. , Sn–Bi, , Sn–Sb, Pb–Sn, , and FeSi 2 ), and even multicomponent metallic glass-forming liquids ( e.g. , AuCuSi, Zr 41.2 Ti 13.8 Cu 12.5 Ni 10 Be 22.5 , and La 50 Al 35 Ni 15 ) .…”

Section: Introductionmentioning

confidence: 99%

“…Liquid-to-liquid transition (LLT) has been a long-standing open debated issue in the field of liquids, although numerous experimental and theoretical works have indicated the existence of LLT in single-element substances (e.g., C, 1 S, 2 P, 3,4 Si, 5−9 Ge, 10 Ce, 11 and Bi), 12 molecular systems (e.g., H 2 O 13−15 and triphenyl phosphite), 16,17 binary alloys (e.g., Sn−Bi, 18,19 Sn−Sb, 20 Pb−Sn, 21,22 and FeSi 2 ), 23 and even multicomponent metallic glass-forming liquids (e.g., AuCuSi, 24 Zr 41.2 Ti 13.8 Cu 12.5 Ni 10 Be 22.5 , 25 and La 50 Al 35 Ni 15 ). 26 However, the underlying mechanisms for the reported LLTs still remain unclear.…”

Section: Introductionmentioning

confidence: 99%

Temperature-Induced Structural Changes in the Liquid GaInSn Eutectic Alloy

Wang

et al. 2021

J. Phys. Chem. C

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The temperature-dependent structure and properties of a liquid GaInSn eutectic alloy have been investigated by using in situ high-energy X-ray diffraction, thermal expansion, and heat capacity measurements together with ab initio molecular dynamics simulations. It is found that below and above 550 K, the liquid exhibits differences in heat capacity, density, the first two peak positions of the structure factor and pair distribution function, partial coordination numbers, polyhedron connection, as well as Bader charge and Bader volume of In atoms. Both experimental and theoretical results obtained here clearly reveal a liquid-toliquid crossover in the liquid GaInSn eutectic alloy at around 550 K, which mainly originates from the aggregation of In atoms upon cooling together with Sn atoms tending closer to In. The finding here deepens the understanding of the disorderto-disorder transition in disordered materials.

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The reassessment of the structural transition regions along the liquidus of Fe–Si alloys and a possible liquid–liquid structural transition in FeSi2 alloy

Cited by 9 publications

References 33 publications

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

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

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

Temperature-Induced Structural Changes in the Liquid GaInSn Eutectic Alloy

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