Thermodynamic Modeling of the Pt-Te and Pt-Sb-Te Systems

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• 作者：Cuiping Guo ; Liang Huang ; Changrong Li ; Shunli Shang…
• 关键词：Pt ; Te system ; Pt ; Sb ; Te system ; thermodynamic properties ; CALPHAD technique ; thermoelectric materials
• 刊名：Journal of Electronic Materials
• 出版年：2015
• 出版时间：August 2015
• 年：2015
• 卷：44
• 期：8
• 页码：2638-2650
• 全文大小：606 KB
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• 作者单位：Cuiping Guo (1)
  Liang Huang (1)
  Changrong Li (1)
  Shunli Shang (2)
  Zhenmin Du (1)
  
  1. School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing, 100083, People鈥檚 Republic of China
  2. Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA, 16802, USA
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Optical and Electronic Materials
  Characterization and Evaluation Materials
  Electronics, Microelectronics and Instrumentation
  Solid State Physics and Spectroscopy
  
• 出版者：Springer Boston
• ISSN：1543-186X

文摘

The Pt-Te and the Pt-Sb-Te systems are modeled using the calculation of phase diagram (CALPHAD) technique. In the Pt-Te system, the liquid phase is modeled as (Pt, PtTe2, Te) using the associate model, and four intermediates, PtTe2, Pt2Te3, Pt3Te4 and PtTe, are treated as stoichiometric compounds and their enthalpies of formation are obtained by means of first-principles calculations. The solution phases, fcc(Pt) and hex(Te), are described as substitutional solutions. Combined with the thermodynamic models of the liquid phase in the Pt-Sb and Sb-Te systems in the literature, the liquid phase of the Pt-Sb-Te ternary system is modeled as (Pt, Sb, Te, Sb2Te3, PtTe2) also using the associate model. The compounds, PtTe2, Pt2Te3, Pt3Te4 and PtTe in the Pt-Te system and PtSb2, PtSb, Pt3Sb2 and Pt7Sb in the Pt-Sb system are treated as line compounds Pt m (Sb,Te) n in the Pt-Sb-Te system, and the compound Pt5Sb is treated as (Pt,Sb)5(Pt,Sb,Te). A set of self-consistent thermodynamic parameters is obtained. Using these thermodynamic parameters, the experimental Pt-Te phase diagram, the experimental heat capacities of PtTe and PtTe2, the enthalpies of formation from first-principles calculations for PtTe2, Pt2Te3, Pt3Te4, and PtTe, and the ternary isothermal sections at 873 K, 923 K, 1073 K and 1273 K are well reproduced.