Journal
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
Volume 68, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.calphad.2020.101738
Keywords
Dy3Si2C2; Silicon carbide ceramics; Phase diagram; CALPHAD; First-principles calculations
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Funding
- National Natural Science Foundation of China [51971235, 51701232]
- Natrual Science Foundation of Zhejiang Province [LQ20E010004]
- CAS Pioneer Hundred Talents Program
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To predict the thermal behaviors of Dy3Si2C2 during sintering or joining process of the silicon carbide (SiC) ceramics, we established a detailed thermodynamic description of Dy-Si-C by coupling the first-principles calculations and the CALPHAD (CALculation of PHAse Diagram) approach. First-principles calculations were applied to acquire the formation enthalpies of key compounds, which can perform as end-members during optimization. We proposed a first Dy-C binary phase diagram referred to other RE-C (RE = La, Ce and Pr) systems. The Dy-Si system, previously described with the modified quasichemical model (MQM), was modeled based on the random-mixing Bragg Williams model in this work. The presently obtained thermodynamic parameters can reasonably reproduce the available experimental data and elucidate the thermal behaviors of Dy3Si2C2. We calculated that Dy3Si2C2 reacted with SiC via ternary eutectic reaction at 1432 degrees C, which was consistent with the reported experimental results. Further work of other SiC-based systems may provide foresight to explore new sintering aids in ceramics.
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