Fe-P体系热力学再优化

引用本文: 曹战民, 王昆鹏, 乔芝郁, 杜广巍. Fe-P体系热力学再优化[J]. 物理化学学报, 2012, 28(01): 37-43. doi: 10.3866/PKU.WHXB201111172 shu

Citation: CAO Zhan-Min, WANG Kun-Peng, QIAO Zhi-Yu, DU Guang-Wei. Thermodynamic Reoptimization of the Fe-P System[J]. Acta Physico-Chimica Sinica, 2012, 28(01): 37-43. doi: 10.3866/PKU.WHXB201111172 shu

Fe-P体系热力学再优化

基金项目:
国家自然科学基金(50934011)资助项目 (50934011)

摘要: 基于最新的实验热力学数据和相图数据, 采用CALPHAD技术对Fe-P 体系进行热力学再优化. 其中,溶液相(液相、α-Fe 和γ-Fe)的Gibbs 自由能用替换溶液模型描述, 其余化合物(Fe₃P、Fe₂P、FeP、FeP₂和FeP₄)看作严格计量比化合物. 整个优化过程在Thermo-Calc^®软件包中完成, 优化所得热力学数据和相图信息与实验信息吻合较好, 为Fe基合金和含P多元合金体系的进一步优化提供了一组自洽可靠的热力学参数.

关键词:

English

Thermodynamic Reoptimization of the Fe-P System

1.
State Key Laboratory of Advanced Metallurgy, School of Metallurgical and Ecological Engineering, University of Science & Technology Beijing, Beijing 100083, P. R. China
Received Date: 08 October 2011
Available Online: 29 December 2011
Fund Project:
国家自然科学基金(50934011)资助项目

Abstract: The Fe-P binary system was reoptimized by means of the CALPHAD approach. The Gibbs energy descriptions of every phase in the Fe-P binary system were optimized based on the latest experimental thermodynamic and phase diagram data. The solution phase (liquid, α-Fe, and γ-Fe) was described by the substitutional solution approximation and the other phases (Fe₃P, Fe₂P, FeP, FeP₂, and FeP₄) were treated as the stoichiometric compounds. The optimization was carried out using the Thermo-Calc^® software package. The agreement of the optimized phase diagram and thermodynamic data with experimental results is od, and a self-consistent and reliable thermodynamic dataset is obtained to allow further optimization of Fe-based, P-containing multicomponent alloy systems.

Key words:

1. [1]
  (1) Okamoto, H. Bulletin of Alloy Phase Diagrams 1990, 11, 404. (1) Okamoto, H. Bulletin of Alloy Phase Diagrams 1990, 11, 404.
2. [2]
  (2) Kubaschewski, O. Iron-Binary Phase Diagrams; Springer-Verlag: Berlin, 1982; pp 84-86.(2) Kubaschewski, O. Iron-Binary Phase Diagrams; Springer-Verlag: Berlin, 1982; pp 84-86.
3. [3]
  (3) Ohtani, H.; Hanaya, N.; Hasebe, M.; Teraoka, S.; Abe, M. CALPHAD 2006, 30, 147. (3) Ohtani, H.; Hanaya, N.; Hasebe, M.; Teraoka, S.; Abe, M. CALPHAD 2006, 30, 147.
4. [4]
  (4) Tokunaga, T.; Hanaya, N.; Ohtani, H.; Hasebe, M. ISIJ International 2009, 49, 947. (4) Tokunaga, T.; Hanaya, N.; Ohtani, H.; Hasebe, M. ISIJ International 2009, 49, 947.
5. [5]
  (5) Zaitsev, A. I.; Dobrokhotova, Z. V.; Litvina, A. D.; Mogutnov, B. M. J. Chem. Soc. Faraday Trans. 1995, 91, 703. (5) Zaitsev, A. I.; Dobrokhotova, Z. V.; Litvina, A. D.; Mogutnov, B. M. J. Chem. Soc. Faraday Trans. 1995, 91, 703.
6. [6]
  (6) Kaufman, L.; Bernstein, H. Computer Calculation of Phase Diagrams; Academic Press: New York, 1970.(6) Kaufman, L.; Bernstein, H. Computer Calculation of Phase Diagrams; Academic Press: New York, 1970.
7. [7]
  (7) Saunders, N.; Modwnik, A. P. CALPHAD-a Comprehensive Guide; Pergamon, Lausanne: Switzerland, 1998.(7) Saunders, N.; Modwnik, A. P. CALPHAD-a Comprehensive Guide; Pergamon, Lausanne: Switzerland, 1998.
8. [8]
  (8) Sundman, B.; Jansson, B.; Anderson, J. O. CALPHAD 1985, 9, 153. (8) Sundman, B.; Jansson, B.; Anderson, J. O. CALPHAD 1985, 9, 153.
9. [9]
  (9) Saklatwalla, B. J. Iron Steel Inst. 1908, 77, 92.(9) Saklatwalla, B. J. Iron Steel Inst. 1908, 77, 92.
10. [10]
  (10) Konstantinow, N. Z. Anorg. Chem. 1910, 66, 209. (10) Konstantinow, N. Z. Anorg. Chem. 1910, 66, 209.
11. [11]
  (11) Haughton, J. L. J. Iron Steel Inst. 1927, 115, 417.(11) Haughton, J. L. J. Iron Steel Inst. 1927, 115, 417.
12. [12]
  (12) Vogel, R. Arch. Eisenhüttenwes. 1929-1930, 3, 369.(12) Vogel, R. Arch. Eisenhüttenwes. 1929-1930, 3, 369.
13. [13]
  (13) Roquet, P.; Jegaden, G. Rev. Metall. 1951, 48, 712.(13) Roquet, P.; Jegaden, G. Rev. Metall. 1951, 48, 712.
14. [14]
  (14) Lorenz, K.; Frabritius, H. Arch. Eisenhüttenwes. 1962, 33, 269.(14) Lorenz, K.; Frabritius, H. Arch. Eisenhüttenwes. 1962, 33, 269.
15. [15]
  (15) Fisher,W. A.; Lorenz, K.; Fabritius, H.; Hoffmann, A.; Kalwa, G. Arch. Eisenhüttenwes. 1966, 37, 79.(15) Fisher,W. A.; Lorenz, K.; Fabritius, H.; Hoffmann, A.; Kalwa, G. Arch. Eisenhüttenwes. 1966, 37, 79.
16. [16]
  (16) Gercke, E. Metallurgie 1908, 5, 604.(16) Gercke, E. Metallurgie 1908, 5, 604.
17. [17]
  (17) Hanemann, H.; Voss, H. Zentr. Hutten . Walzwerke 1927, 31, 245.(17) Hanemann, H.; Voss, H. Zentr. Hutten . Walzwerke 1927, 31, 245.
18. [18]
  (18) Wachtel, E.; Urbain, G.; Ubelacker, E. Compt. Rend. 1963, 257, 2470.(18) Wachtel, E.; Urbain, G.; Ubelacker, E. Compt. Rend. 1963, 257, 2470.
19. [19]
  (19) Schürmann, E.; Kaiser, H. P.; Hensgen, U. Arch. Eisenhüttenwes. 1981, 52, 51.(19) Schürmann, E.; Kaiser, H. P.; Hensgen, U. Arch. Eisenhüttenwes. 1981, 52, 51.
20. [20]
  (20) Kaneko, H.; Nishizawa, T.; Tamaki, K.; Tanifuji, A. Nippon Kinzoku Gakkai-Shi 1965, 29, 166.(20) Kaneko, H.; Nishizawa, T.; Tamaki, K.; Tanifuji, A. Nippon Kinzoku Gakkai-Shi 1965, 29, 166.
21. [21]
  (21) Kreutzer, C. Z. Phys. 1928, 48, 556. (21) Kreutzer, C. Z. Phys. 1928, 48, 556.
22. [22]
  (22) Oberhoffer, P.; Kreutzer, C. Arch. Eisenhüttenwes. 1929, 2, 449.(22) Oberhoffer, P.; Kreutzer, C. Arch. Eisenhüttenwes. 1929, 2, 449.
23. [23]
  (23) Yensen, T. D. Trans. Am. Inst. Elec. Eng. 1924, 43, 145.(23) Yensen, T. D. Trans. Am. Inst. Elec. Eng. 1924, 43, 145.
24. [24]
  (24) Svechnikov, V. N.; Pan, V. M. Phys. Met. Metallogr. 1958, 6, 80.(24) Svechnikov, V. N.; Pan, V. M. Phys. Met. Metallogr. 1958, 6, 80.
25. [25]
  (25) Doan, A. S., Jr.; ldstein, J. I. Metall. Trans. 1970, 1, 1759. (25) Doan, A. S., Jr.; ldstein, J. I. Metall. Trans. 1970, 1, 1759.
26. [26]
  (26) Hofman, H. P.; Lohberg, K.; Reif,W. Arch. Eisenhüttenwes. 1970, 41, 975.(26) Hofman, H. P.; Lohberg, K.; Reif,W. Arch. Eisenhüttenwes. 1970, 41, 975.
27. [27]
  (27) Ko, M.; Nishizawa, T. J. Jpn. Inst. Met. 1979, 43, 118.(27) Ko, M.; Nishizawa, T. J. Jpn. Inst. Met. 1979, 43, 118.
28. [28]
  (28) Franke,W.; Meisel, K.; Juza, R. Z. Anorg. Chem. 1934, 218, 346. (28) Franke,W.; Meisel, K.; Juza, R. Z. Anorg. Chem. 1934, 218, 346.
29. [29]
  (29) Meisel, K. Z. Anorg. Chem. 1934, 218, 360. (29) Meisel, K. Z. Anorg. Chem. 1934, 218, 360.
30. [30]
  (30) Heimbrecht, M.; Biltz,W. Z. Anorg. Chem. 1939, 242, 233. (30) Heimbrecht, M.; Biltz,W. Z. Anorg. Chem. 1939, 242, 233.
31. [31]
  (31) Holseth, H.; Kjekshus, A. Acta Chemica Scandinavica 1968, 22, 3273. (31) Holseth, H.; Kjekshus, A. Acta Chemica Scandinavica 1968, 22, 3273.
32. [32]
  (32) Jeitschko,W.; Braun, D. J. Acta Crystallogr. B 1978, 34, 3196. (32) Jeitschko,W.; Braun, D. J. Acta Crystallogr. B 1978, 34, 3196.
33. [33]
  (33) Weibke, F.; Schrag, G. Elektrochem. 1941, 47, 222.(33) Weibke, F.; Schrag, G. Elektrochem. 1941, 47, 222.
34. [34]
  (34) Lewis, G.; Myers, C. E. J. Phys. Chem. 1963, 67, 1289. (34) Lewis, G.; Myers, C. E. J. Phys. Chem. 1963, 67, 1289.
35. [35]
  (35) Spencer, P.; Kubaschewski, O. A. Arch. Eisenhüttenwes. 1978, 49, 225.(35) Spencer, P.; Kubaschewski, O. A. Arch. Eisenhüttenwes. 1978, 49, 225.
36. [36]
  (36) Dinsdale, A. T. CALPHAD 1991, 15, 317. (36) Dinsdale, A. T. CALPHAD 1991, 15, 317.
37. [37]
  (37) Dinsdale, A. T. NPL Report DMA (A), 1989, 195.(37) Dinsdale, A. T. NPL Report DMA (A), 1989, 195.
38. [38]
  (38) Carsson, B.; lin, M.; Rundqvist, S. J. Solid State Chem. 1973, 8, 57. (38) Carsson, B.; lin, M.; Rundqvist, S. J. Solid State Chem. 1973, 8, 57.
39. [39]
  (39) Redlich, O.; Kister, A. T. Ind. Eng. Chem. 1948, 40, 345. (39) Redlich, O.; Kister, A. T. Ind. Eng. Chem. 1948, 40, 345.

扫一扫看文章

计量

PDF下载量: 1170
文章访问数: 2781
HTML全文浏览量: 54

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Fe-P体系热力学再优化

English

Thermodynamic Reoptimization of the Fe-P System

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

计量

通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

Fe-P体系热力学再优化

English

Thermodynamic Reoptimization of the Fe-P System

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

计量

文章相关

通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs