### Thermodynamic Properties of Solids: Experiment and Modeling

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The corresponding calculation using model II results in Si phase boundaries similar to those given by Jung and Zhang[ 5 ]. The physical reason for the discrepancy between the solidus and solvus data, encompassed by models I and II, remains unsolved. Skip to main content Skip to sections.

Advertisement Hide. Download PDF. Article First Online: 06 November Introduction Phosphorus is a key element in silicon device technology, such as semiconductor and solar cell materials.

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Detailed information on phosphorus allotropes is given in our previous paper on the Al-P system. Phase equilibria Thermal analysis The SiP and SiP 2 phases are treated as stoichiometric phases in the present modeling. The Gibbs energy of each stoichiometric phase is described with absolute reference state since this allows also a quantitative description of the heat capacity of each compound. We agree with the explanation by Jung and Zhang[ 5 ] that their method is very inaccurate, and these data are not reliable.

## Calculation of Thermodynamic Properties in Solid-Liquid, Solid-Gas and Liquid-Gas Region

A similar result was obtained by Jung and Zhang[ 5 ]. Open image in new window. The calculated Si-P phase diagram at higher pressure is shown in Fig. Red phosphorus starts melting when the pressure is higher than We classified them into two groups and accordingly developed two sets of thermodynamic parameters for the diamond structure Si phase, labeled as model I and model II. Also shown for comparison is the calculated phase diagram from[ 5 ] which we produced by using the software Factsage and the published parameter values[ 5 ] corrected from the typos as detailed in the introduction.

The solvus line calculated in this work with model I generally agrees with the experimental [P] Si data from.

## Modeling of Thermodynamic Properties and Phase Equilibria of the Si-P System

For the SiP phase, we agree with the thermodynamic assessment of Jung and Zhang[ 5 ], based on absolute entropy, heat capacity and subsequently determined enthalpy from vapor pressure data, without using the melting point data. The reason why we consider the experimental melting temperature data of SiP[ 34 ] more reliable compared to the experimental pressure data[ 26 ] is not only that the pressure measurement is probably more intricate. Inspection of Fig. Due to these reasons the reported pressure value of These predictions reasonably reproduce the experimental data in Fig. We agree with the statement by Jung and Zhang [ 5 ] that the original experimental partial pressure data obtained by Miki et al.

During our optimization process, we also found that the activity data, a P , in Ref 3 are inconsistent with each other. The possibility of parameter-typo might be excluded because the same experimental activity data were also published in two other papers. Thus we assigned lower weight for the activity data[ 3 ] than to the partial pressure data. The only way to compare their random data with the present thermodynamic calculation is shown in Fig. Tang, E. Oevrelid, G. Tranell, and M. Kim, I. Kwon, C. Lee, and E. Zaitsev, N. Shelkova, and A.

Phase Equilib. Arutyunyan, A. Zaitsev, and N. A , , 85 6 , p CrossRef Google Scholar. Jung and Y.

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Pelton, C. Robelin, and S. Andersson, T. Helander, L. Shi, and B. Cao, S. Chen, F. Zhang, K. Wu, Y. Yang, Y. Chang, R. Schmid-Fetzer, and W. Villars and L. Corbridge and E. Thurn, H. Beck and R. Donohue, W. Siemons, and J. Liang, R. Google Scholar. Fritz and H. Olesinski, N. Kanani, and G. Ugai, A. Demidenko, V. Koshchenko, V. Yachmenev, L. Sokolov, and E.

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## Identification of temperature-dependent thermal properties of solid materials

Korb and K. X, Google Scholar.

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- Calculation of Thermodynamic Properties in Solid-Liquid, Solid-Gas and Liquid-Gas Region!
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