A thermodynamic description of the Al-Fe-Si system over the whole composition and temperature ranges via a hybrid approach of CALPHAD and key experiments

Yong Du, Julius Clemens Schuster, Zi-kui Liu, Rongxiang Hu, Philip Nash, Weihua Sun, Weiwei Zhang, Jiong Wang, Lijun Zhang, Chengying Tang, Zhijun Zhu, Shuhong Liu, Yifang Ouyang, Wenqing Zhang, Nataliya Krendelsberger

Research output: Contribution to journalArticle

130 Citations (Scopus)

Abstract

A consistent thermodynamic data set for the Al-Fe-Si system over the entire composition and temperature ranges is obtained by using CALPHAD approach applied to predominant literature data, supplemented with the present experimental data resulting from X-ray diffraction, differential thermal analysis, electron probe microanalysis, and enthalpy measurements of decisive alloys. Numerous comparisons between the calculated and measured phase diagrams as well as thermodynamic quantities indicate that almost all of the reliable experimental information is satisfactorily accounted for by the present thermodynamic modeling. The inconsistency between the measured and computed enthalpies of formation via CALPHAD method for the ternary compounds is traced to the Fe-Si system in which there is a disagreement between the experimental enthalpy of formation and CALPHAD type one. The reliability of calculated thermodynamic properties for ternary phases is verified through enthalpy measurement employing drop calorimetry. A hybrid approach of CALPHAD method and key experiment to acquire a thermodynamic description of a complex ternary system is recommended.

Original languageEnglish (US)
Pages (from-to)554-570
Number of pages17
JournalIntermetallics
Volume16
Issue number4
DOIs
StatePublished - Apr 1 2008

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Enthalpy
Thermodynamics
Chemical analysis
Experiments
Temperature
Electron probe microanalysis
Calorimetry
Ternary systems
Differential thermal analysis
Phase diagrams
Thermodynamic properties
X ray diffraction

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

Du, Yong ; Schuster, Julius Clemens ; Liu, Zi-kui ; Hu, Rongxiang ; Nash, Philip ; Sun, Weihua ; Zhang, Weiwei ; Wang, Jiong ; Zhang, Lijun ; Tang, Chengying ; Zhu, Zhijun ; Liu, Shuhong ; Ouyang, Yifang ; Zhang, Wenqing ; Krendelsberger, Nataliya. / A thermodynamic description of the Al-Fe-Si system over the whole composition and temperature ranges via a hybrid approach of CALPHAD and key experiments. In: Intermetallics. 2008 ; Vol. 16, No. 4. pp. 554-570.
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abstract = "A consistent thermodynamic data set for the Al-Fe-Si system over the entire composition and temperature ranges is obtained by using CALPHAD approach applied to predominant literature data, supplemented with the present experimental data resulting from X-ray diffraction, differential thermal analysis, electron probe microanalysis, and enthalpy measurements of decisive alloys. Numerous comparisons between the calculated and measured phase diagrams as well as thermodynamic quantities indicate that almost all of the reliable experimental information is satisfactorily accounted for by the present thermodynamic modeling. The inconsistency between the measured and computed enthalpies of formation via CALPHAD method for the ternary compounds is traced to the Fe-Si system in which there is a disagreement between the experimental enthalpy of formation and CALPHAD type one. The reliability of calculated thermodynamic properties for ternary phases is verified through enthalpy measurement employing drop calorimetry. A hybrid approach of CALPHAD method and key experiment to acquire a thermodynamic description of a complex ternary system is recommended.",
author = "Yong Du and Schuster, {Julius Clemens} and Zi-kui Liu and Rongxiang Hu and Philip Nash and Weihua Sun and Weiwei Zhang and Jiong Wang and Lijun Zhang and Chengying Tang and Zhijun Zhu and Shuhong Liu and Yifang Ouyang and Wenqing Zhang and Nataliya Krendelsberger",
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Du, Y, Schuster, JC, Liu, Z, Hu, R, Nash, P, Sun, W, Zhang, W, Wang, J, Zhang, L, Tang, C, Zhu, Z, Liu, S, Ouyang, Y, Zhang, W & Krendelsberger, N 2008, 'A thermodynamic description of the Al-Fe-Si system over the whole composition and temperature ranges via a hybrid approach of CALPHAD and key experiments', Intermetallics, vol. 16, no. 4, pp. 554-570. https://doi.org/10.1016/j.intermet.2008.01.003

A thermodynamic description of the Al-Fe-Si system over the whole composition and temperature ranges via a hybrid approach of CALPHAD and key experiments. / Du, Yong; Schuster, Julius Clemens; Liu, Zi-kui; Hu, Rongxiang; Nash, Philip; Sun, Weihua; Zhang, Weiwei; Wang, Jiong; Zhang, Lijun; Tang, Chengying; Zhu, Zhijun; Liu, Shuhong; Ouyang, Yifang; Zhang, Wenqing; Krendelsberger, Nataliya.

In: Intermetallics, Vol. 16, No. 4, 01.04.2008, p. 554-570.

Research output: Contribution to journalArticle

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T1 - A thermodynamic description of the Al-Fe-Si system over the whole composition and temperature ranges via a hybrid approach of CALPHAD and key experiments

AU - Du, Yong

AU - Schuster, Julius Clemens

AU - Liu, Zi-kui

AU - Hu, Rongxiang

AU - Nash, Philip

AU - Sun, Weihua

AU - Zhang, Weiwei

AU - Wang, Jiong

AU - Zhang, Lijun

AU - Tang, Chengying

AU - Zhu, Zhijun

AU - Liu, Shuhong

AU - Ouyang, Yifang

AU - Zhang, Wenqing

AU - Krendelsberger, Nataliya

PY - 2008/4/1

Y1 - 2008/4/1

N2 - A consistent thermodynamic data set for the Al-Fe-Si system over the entire composition and temperature ranges is obtained by using CALPHAD approach applied to predominant literature data, supplemented with the present experimental data resulting from X-ray diffraction, differential thermal analysis, electron probe microanalysis, and enthalpy measurements of decisive alloys. Numerous comparisons between the calculated and measured phase diagrams as well as thermodynamic quantities indicate that almost all of the reliable experimental information is satisfactorily accounted for by the present thermodynamic modeling. The inconsistency between the measured and computed enthalpies of formation via CALPHAD method for the ternary compounds is traced to the Fe-Si system in which there is a disagreement between the experimental enthalpy of formation and CALPHAD type one. The reliability of calculated thermodynamic properties for ternary phases is verified through enthalpy measurement employing drop calorimetry. A hybrid approach of CALPHAD method and key experiment to acquire a thermodynamic description of a complex ternary system is recommended.

AB - A consistent thermodynamic data set for the Al-Fe-Si system over the entire composition and temperature ranges is obtained by using CALPHAD approach applied to predominant literature data, supplemented with the present experimental data resulting from X-ray diffraction, differential thermal analysis, electron probe microanalysis, and enthalpy measurements of decisive alloys. Numerous comparisons between the calculated and measured phase diagrams as well as thermodynamic quantities indicate that almost all of the reliable experimental information is satisfactorily accounted for by the present thermodynamic modeling. The inconsistency between the measured and computed enthalpies of formation via CALPHAD method for the ternary compounds is traced to the Fe-Si system in which there is a disagreement between the experimental enthalpy of formation and CALPHAD type one. The reliability of calculated thermodynamic properties for ternary phases is verified through enthalpy measurement employing drop calorimetry. A hybrid approach of CALPHAD method and key experiment to acquire a thermodynamic description of a complex ternary system is recommended.

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