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

doi: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

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

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182 Scopus citations

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 language	English (US)
Pages (from-to)	554-570
Number of pages	17
Journal	Intermetallics
Volume	16
Issue number	4
DOIs	https://doi.org/10.1016/j.intermet.2008.01.003
State	Published - Apr 2008

All Science Journal Classification (ASJC) codes

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

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10.1016/j.intermet.2008.01.003

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Du, Y., Schuster, J. C., Liu, Z. K., 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, 16(4), 554-570. https://doi.org/10.1016/j.intermet.2008.01.003

@article{61c658f912d64373a812634f8c97eedf,

title = "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",

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 Liu, {Zi Kui} 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",

note = "Funding Information: The financial supports from National Outstanding Youth Science Foundation of China (Grant No. 50425103), International exchange program of National Natural Science Foundation of China (Grant No. 50425103), Hunan Provincial Natural Science Foundation of China (Grant No. 06JJ20010), and State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics (Grant No. SKL200606SIC) are greatly acknowledged. One of the authors (Yong Du) acknowledges Chang Jiang Scholar Program released by Ministry of Education of China.",

year = "2008",

month = apr,

doi = "10.1016/j.intermet.2008.01.003",

language = "English (US)",

volume = "16",

pages = "554--570",

journal = "Intermetallics",

issn = "0966-9795",

publisher = "Elsevier Limited",

number = "4",

}

Du, Y, Schuster, JC, Liu, ZK, 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

TY - JOUR

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

N1 - Funding Information: The financial supports from National Outstanding Youth Science Foundation of China (Grant No. 50425103), International exchange program of National Natural Science Foundation of China (Grant No. 50425103), Hunan Provincial Natural Science Foundation of China (Grant No. 06JJ20010), and State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics (Grant No. SKL200606SIC) are greatly acknowledged. One of the authors (Yong Du) acknowledges Chang Jiang Scholar Program released by Ministry of Education of China.

PY - 2008/4

Y1 - 2008/4

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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U2 - 10.1016/j.intermet.2008.01.003

DO - 10.1016/j.intermet.2008.01.003

M3 - Article

AN - SCOPUS:40849133654

SN - 0966-9795

VL - 16

SP - 554

EP - 570

JO - Intermetallics

JF - Intermetallics

IS - 4

ER -

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

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