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Thermodynamic Modeling of Ag-Ni System Combining Experiments and Molecular Dynamic Simulation

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Abstract

Ag-Ni is a simple and important system with immiscible liquids and (Ag,Ni) phases. Previously, this system has been thermodynamically modeled utilizing certain thermochemical and phase equilibria information based on conjecture. An attempt is made in this study to determine the missing information which are difficult to measure experimentally. The boundaries of the liquid miscibility gap at high temperatures are determined using a pyrometer. The temperature of the liquid ⇌ (Ag) + (Ni) eutectic reaction is measured using differential thermal analysis. Tie-lines of the Ag-Ni system at 1023 K and 1473 K are measured using a conventional metallurgical method. The enthalpy of mixing of the liquid at 1773 K and the (Ag,Ni) at 973 K is calculated by molecular dynamics simulation using a large-scale atomic/molecular massively parallel simulator. These results along with literature information are used to model the Gibbs energy of the liquid and (Ag,Ni) by a calculation of phase diagrams approach, and the Ag-Ni phase diagram is then calculated.

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Authors and Affiliations

  1. Department of Chemical Engineering, National Tsing Hua University, Hsinchu, 30043, Taiwan

    V. B. Rajkumar & Sinn-wen Chen

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  1. V. B. Rajkumar
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  2. Sinn-wen Chen
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Correspondence to Sinn-wen Chen.

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Rajkumar, V.B., Chen, Sw. Thermodynamic Modeling of Ag-Ni System Combining Experiments and Molecular Dynamic Simulation. J. Electron. Mater. 46, 2282–2289 (2017). https://doi.org/10.1007/s11664-016-5246-2

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  • DOI: https://doi.org/10.1007/s11664-016-5246-2

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