An intelligent program CALTPP to calculate thermophysical properties

Yong Du ”, Yuling Liu \ Shiyi Wen \ Changfa Du2 and Zhoushun Zheng3

1 State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, China;

2 School of Mathematics and Statistics, Changsha University of Science & Technology,
Changsha, Hunan, China

3School of Mathematics and Statistics, Central South University, Changsha, Hunan 410083, China

EXTENDED ABSTRACT: A program CALTPP (CALculation of ThermoPhysical Properties) is developed in order to provide temperature and composition-dependent thermophysical properties (diffusion coefficient, interfacial energy, thermal conductivity, viscosity and molar volume) [1]. In the diffusion module, the measured composition profiles are directly used during the calculation of diffusivity by the novel numerical inverse approach and the corresponding atomic mobility parameters are extracted simultaneously.

A robust computational framework to obtain accurate diffusion coefficients with the fewest mobility parameters for single-phase alloys is proposed [2]. A general criterion fbr selecting mobility parameters of both binary and ternary interactions to be stored in kinetic databases were proposed fbr the first time. The thermal conductivity module includes a micro structure-based thermal conductivity model with key inputs from CALPHAD-type approach to obtain thermal conductivity for single-phase alloy [3] and two-phase composites [4], which enables the inverse design of material composition and structure from a given thermal conductivity. It is expected that CALTPP will be an effective contribution in both scientific research and industrial application.

KeywordsCALTPP; Thermophysical properties; Diffusion; Thermal conductivity; Numerical inverse approach REFERENCES

[1] YL. Liu, Y. Du, S.Y Wen etal., JMater Sci Technol., 42 (2020) 229-240. ⑵ S.Y Wen, C.F. Du, H.X. Liu et al., J. Alloys Compd., 933 (2023) 167805-13.

[3]   S.Y Wen, Y.L. Liu, ¥ Du et al., JMater Sci Technol., 59 (2020) 72-82.

[4]   S.Y Wen, Y・ Du, J. Tan et al., JMater Sci Technol., 97, (2022) 123-33.

Brief Introduction of Speaker
Yong Du

Yong Du received his PhD from Central South University of China in 1992. From 1993 to 2003. He continued his research in Tokyo Institute of Technology, University of Barcelona, Clausthal University of Technology, University of Vienna, and University of Wisconsin at Madison. Since 2003, he has been a professor at CSU. His research fields are thermodynamics, thermophysical properties, and materials design. He was selected to be National Outstanding Youth of National Natural Science Foundation of China, Cheung Kong Chair Professorship of Ministry of Education of China, Leader of Innovative Research Team of National Natural Science Foundation of China, and Leader of 973 National Basic Research Program of China. He is an associate editor fbr both CALPHAD and J. of Phase Equilibria and Diffusion. He has been awarded one First Class Prize of Hunan Provincial Natural Science and one Third Class Prize of National Natural Science of China. He has published 752 papers in well-known international journals with 10982 SCI citation. He holds 8 patents in China.