Thermodynamic Analysis of the Fe-Cr-P Ternary System by incorporating First-principles Calculations into the CALPHAD Approach Fe-Cr-P 3
A thermodynamic analysis of the Fe-Cr-P ternary system has been carried out using the CALPHAD method. To compensate for the lack of experimental data available, the enthalpies of formation of the binary and ternary phosphides were evaluated using the Full Potential Augmented Plane Wave method. Among the three binary systems present in the ternary phase diagram, the thermodynamic parameters of the Cr-P binary system were evaluated using the estimated values from first-principles calculations as well as available experimental data. Applying this procedure, the phase diagram of the Cr-P binary system was calculated with a high degree of probability. The thermodynamic descriptions of the Fe-Cr and Fe-P binary systems were taken from previous studies. The calculated Fe-Cr-P ternary phase diagrams were in good agreement with the reported experimental results.
Tatsuya Tokunaga Naoko Hanaya Hiroshi Ohtani Mitsuhiro Hasebe
CREST, Japan Science and Technology Agency Department of Materials Science and Engineering, Kyushu Institute of Technology;NSK Ltd. CREST, Japan Science and Technology Agency;Department of Materials Science and Engineering, Kyushu I
国际会议
厦门
英文
26-33
2006-11-08（万方平台首次上网日期，不代表论文的发表时间）