- Email: [email protected]
[P79] New features implemented in the Open Calphad software project
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Y. DU et al. / CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 51 (2015) 344–415
Acknowledgements The financial support from the National Natural Science Foundation for Youth of China (Grant No. 51301208), and the National Basic Research Program of China (Grant No. 2011CB610401) is greatly acknowledged. Lijun Zhang acknowledges the support from Shenghua Scholar Program of Central South University, China. http://dx.doi.org/10.1016/j.calphad.2015.01.166
[P79] New features implemented in the Open Calphad software project Bo Sundman, Mauro Palumbo, Ursula R Kattner, Suzana G Fries Fig. 31. The Fe-Mo phase diagram.
obtained atomic mobilities. In addition, the atomic mobilities obtained in the present work can also reasonably predict the concentration profiles for different solid diffusion couples in the binary Ni-Os systems.
Acknowledgements The financial support from the National Natural Science Foundation for Youth of China (Grant No. 51301208), and the National Basic Research Program of China (Grant No. 2011CB610401) is greatly acknowledged. Lijun Zhang acknowledges the support from Shenghua Scholar Program of Central South University, China. http://dx.doi.org/10.1016/j.calphad.2015.01.165
[P78] Interdiffusion coefficients and atomic mobilities in Cu-Ni-Si and Cu-Fe-Mn alloys Jing Li, Tian Liu, Weimin Chen, Dandan Liu, Shaoqing Wang, Weihua Sun, Lijun Zhang, Yong Du, Honghui Xu
The elements, Cu, Fe, Mn, Ni and Si, are widely used in many kinds of alloys which are used in various of industries, like aviation, marine, fossil oil, chemical and nuclear industry, etcetera. It is generally realized that both thermodynamic and diffusion kinetic data are not only useful for determining the alloy stability under long-term service condition, but also valuable in dealing with processing designs. And a believable atomic mobility database depends on the reliable thermodynamic database and experimental data. The interdiffusion coefficients were experimentally determined via a combination of solid/solid diffusion couples, electron probe microanalysis (EPMA) technique and Matano-Kirkaldy method. Based on the reliable thermodynamic description of fcc phase in Cu-Ni-Si and Cu-Fe-Mn systems and binary atomic mobilities available in the literature as well as the measured ternary diffusion coefficients by experimental method, the atomic mobilities were assessed by utilizing the DICTRA (Diffusion Controlled TRAnsformation) software package. Based on some kinds of contrasts, it shows the simulation results are in good agreement with the present experimental data, indicating the reliability of the presently obtained atomic mobilities.
The Open Calphad project of free software for thermodynamic calculations and its development is progressing and after the first release available since March 2013 on http://www.opencalphad. org. There has been some feedback from users providing corrections of errors and implementations of new features, mainly for the application software interface. Several internal data structure problems have also been solved and multi-component calculations of single equilibria are now working satisfactorily. Most of the efforts have been devoted to provide phase diagram calculations and at present the mapping of a binary phase diagram is possible but still not very reliable. Fig. 31 shows the Fe-Mo phase diagram using Open Calphad. A planned release of a second version has been delayed until the end of 2014, partially also due to the necessity to complete the documentation and provide an updated user guide. The current status of the software will be shown on the poster and interested users and collaborators are welcome. http://dx.doi.org/10.1016/j.calphad.2015.01.167
[P80] Application of CALPHAD on preparation of Ti2AlC Maoyou Chu, Yang Chen, Jianyun Shen
The ternary layered compound Ti2AlC is a prospective material because it combines the advantages of metal and ceramic. This compound is proposed as a candidate for the cladding material of the fourth-generation nuclear reactors. Preliminary investigations show that some co-existing impurity phases, such as TiC, TiAlx and Ti3AlC, remarkably decrease the mechanical properties and high temperature oxidation resistance of Ti2AlC, whereas it is often failed to synthesize the single phase of Ti2AlC due to that the composition range of Ti2AlC is very narrow. In this study, thermodynamic model of the Ti-Al-C system was established by CALPHAD approach assisted by first-principles and quasiharmonic calculations where Gibbs energy of every endmember is described as function of temperatures. The stable conditions of every phase, vapor pressures and evaporation rates of every species over Ti-Al-C system are calculated based on this model. It is found the lost of Al, due to that the vapor pressure of Al is much higher than that of Ti and C, is one cause of the failure to get single phase product. Adjusting of initial
Y. DU et al. / CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 51 (2015) 344–415
Acknowledgements The financial support from the National Natural Science Foundation for Youth of China (Grant No. 51301208), and the National Basic Research Program of China (Grant No. 2011CB610401) is greatly acknowledged. Lijun Zhang acknowledges the support from Shenghua Scholar Program of Central South University, China. http://dx.doi.org/10.1016/j.calphad.2015.01.166
[P79] New features implemented in the Open Calphad software project Bo Sundman, Mauro Palumbo, Ursula R Kattner, Suzana G Fries Fig. 31. The Fe-Mo phase diagram.
obtained atomic mobilities. In addition, the atomic mobilities obtained in the present work can also reasonably predict the concentration profiles for different solid diffusion couples in the binary Ni-Os systems.
Acknowledgements The financial support from the National Natural Science Foundation for Youth of China (Grant No. 51301208), and the National Basic Research Program of China (Grant No. 2011CB610401) is greatly acknowledged. Lijun Zhang acknowledges the support from Shenghua Scholar Program of Central South University, China. http://dx.doi.org/10.1016/j.calphad.2015.01.165
[P78] Interdiffusion coefficients and atomic mobilities in Cu-Ni-Si and Cu-Fe-Mn alloys Jing Li, Tian Liu, Weimin Chen, Dandan Liu, Shaoqing Wang, Weihua Sun, Lijun Zhang, Yong Du, Honghui Xu
The elements, Cu, Fe, Mn, Ni and Si, are widely used in many kinds of alloys which are used in various of industries, like aviation, marine, fossil oil, chemical and nuclear industry, etcetera. It is generally realized that both thermodynamic and diffusion kinetic data are not only useful for determining the alloy stability under long-term service condition, but also valuable in dealing with processing designs. And a believable atomic mobility database depends on the reliable thermodynamic database and experimental data. The interdiffusion coefficients were experimentally determined via a combination of solid/solid diffusion couples, electron probe microanalysis (EPMA) technique and Matano-Kirkaldy method. Based on the reliable thermodynamic description of fcc phase in Cu-Ni-Si and Cu-Fe-Mn systems and binary atomic mobilities available in the literature as well as the measured ternary diffusion coefficients by experimental method, the atomic mobilities were assessed by utilizing the DICTRA (Diffusion Controlled TRAnsformation) software package. Based on some kinds of contrasts, it shows the simulation results are in good agreement with the present experimental data, indicating the reliability of the presently obtained atomic mobilities.
The Open Calphad project of free software for thermodynamic calculations and its development is progressing and after the first release available since March 2013 on http://www.opencalphad. org. There has been some feedback from users providing corrections of errors and implementations of new features, mainly for the application software interface. Several internal data structure problems have also been solved and multi-component calculations of single equilibria are now working satisfactorily. Most of the efforts have been devoted to provide phase diagram calculations and at present the mapping of a binary phase diagram is possible but still not very reliable. Fig. 31 shows the Fe-Mo phase diagram using Open Calphad. A planned release of a second version has been delayed until the end of 2014, partially also due to the necessity to complete the documentation and provide an updated user guide. The current status of the software will be shown on the poster and interested users and collaborators are welcome. http://dx.doi.org/10.1016/j.calphad.2015.01.167
[P80] Application of CALPHAD on preparation of Ti2AlC Maoyou Chu, Yang Chen, Jianyun Shen
The ternary layered compound Ti2AlC is a prospective material because it combines the advantages of metal and ceramic. This compound is proposed as a candidate for the cladding material of the fourth-generation nuclear reactors. Preliminary investigations show that some co-existing impurity phases, such as TiC, TiAlx and Ti3AlC, remarkably decrease the mechanical properties and high temperature oxidation resistance of Ti2AlC, whereas it is often failed to synthesize the single phase of Ti2AlC due to that the composition range of Ti2AlC is very narrow. In this study, thermodynamic model of the Ti-Al-C system was established by CALPHAD approach assisted by first-principles and quasiharmonic calculations where Gibbs energy of every endmember is described as function of temperatures. The stable conditions of every phase, vapor pressures and evaporation rates of every species over Ti-Al-C system are calculated based on this model. It is found the lost of Al, due to that the vapor pressure of Al is much higher than that of Ti and C, is one cause of the failure to get single phase product. Adjusting of initial