Platform 1: Phase Diagram, Phase Transition and Intelligent Material Design Science Center, Central South University
Platform 2: Sino-German Joint Laboratory for "Integrated Computational Materials Engineering for Electrochemical Energy Storage Systems"
Platform 3: Sino-German Joint Laboratory for "Microstructures"
http://imdpm.csu.edu.cn
1. Center introduction
The "Phase Diagram, Phase Transition and Intelligent Material Design Science Center" at Central South University was established by Professor Du Yong after his return to China in January 2003. It has formed a research team consisting of 4 professors (Changjiang Scholars Distinguished Professor and National Outstanding Young Scientist Du Yong, Chen Li, Liu Shuhong, and Li Kai), 4 associate professors (Kong Yi, Wang Jiong, Wang Jianchuan, Liu Yuling), 1 lecturer (Wen Shiyi), 2 postdoctoral researchers, and 60 students. Academician Huang Boyun serves as the academic advisor to the research center. The center has established close research collaborations with 20 renowned international universities, including the University of Vienna, KTH Royal Institute of Technology, Ruhr University Bochum, and Pennsylvania State University. Since 2003, the center has led 60 research projects, including the National Natural Science Foundation of Chinese Innovative Research Group, National Science Fund for Distinguished Young Scholars, Key Projects of the National Natural Science Foundation of China, National 863 Program, 973 Program, Key Research and Development Program, major international cooperation projects of the Sino-German Center for Science, and enterprise development projects, with total research funding approaching 100 million yuan. Currently, the center enrolls about 8 doctoral students and 16 master's students annually from domestic and international universities.
2. Member introduction
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Du Yong, Professor, Doctoral Supervisor, Phase Diagram, Phase Transition and Alloy Design |
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Liu Shuhong, Professor, Doctoral Supervisor, Alloy Thermodynamics, Thermophysical Properties and Applications |
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Chen Li, Professor, Doctoral Supervisor, Wear-Resistant Coatings |
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Li Kai, Professor, Doctoral Supervisor, Microstructure and Mechanical Properties of Aluminum Alloys |
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Kong Yi, Associate Professor, Doctoral Supervisor, Multi-scale Computation of Nanostructures and Mechanical Properties |
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Wang Jianchuan, Associate Professor, Doctoral Supervisor, Computation and Design of Energy Storage Materials |
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Wang Jiong, Associate Professor, Doctoral Supervisor, Computation and Design of Storage Chip Materials |
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Liu Yuling, Associate Professor, Doctoral Supervisor, Phase Diagram, Diffusion and Microstructure Evolution Simulation |
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Wen Shiyi, Lecturer, Thermophysical Properties of Materials, High-Throughput Computational Methods, and Machine Learning |
3. Research directions and research systems
（1）Research directions:
● Intelligent material design software + phase diagram thermodynamics (CALPHAD method + experimental determination)
● Intelligent material design software + experimental determination and computational simulation of thermophysical properties (diffusion, interface energy, thermal conductivity, volume, viscosity)
● First-principles calculations, molecular dynamics, Monte Carlo simulations
● Three-dimensional material structure (structure simulation, finite element analysis, TEM/3DAP and other experiments)
● Theoretical and experimental research on structure-property relationships
● Integrated computational materials engineering (Materials Genome Engineering)
（2）Research systems:
● Hard Alloys, cermet, and PVD, CVD wear-resistant coatings
● Aluminum-based, Magnesium-based, Copper-based, Titanium-based alloys, precious metals, bulk industrial solid waste (high-value)
● Energy materials (Li-ion batteries, solar energy materials, hydrogen storage materials)
● Nuclear materials
4. Representative publications
(1)Thermodynamic modeling, software and database
● Yinping Zeng，Yong Du, and Rainer Schmid-Fetzer, “A novel computational framework to calculate Gibbs energy and phase transitions under external magnetic fields applied to the Bi–Mn system,” Acta Mater.,243, 118496-11 (2023).
● Yinping Zeng, Tobias Mittnacht, Walter Werner, Yong Du, Daniel Schneider, and Britta Nestler, “Gibbs energy and phase-field modeling of ferromagnetic ferrite (a)?paramagnetic austenite (g) transformation in Fe–C alloys under an external magnetic field,”Acta Mater., 225, 117595-12(2022).
● Du, Yong; Schuster, Julius Clemens; Liu, Zi-Kui; Hu, Rongxiang; Nash, Philip; Sun, Weihua; Zhang, Weiwei; Wang, Jiong; Zhang, Lijun; Tang, Chengying; Zhu, Zhijun; Liu, Shuhong; Ouyang, Yifang; Zhang, Wenqing; Krendelsberger, Nataliya; 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, 554-570 (2008).
● Yong Du, Shuhong Liu, Lijun Zhang, Honghui Xu, Dongdong Zhao, Aijun Wang, and Liangcai Zhou, "An overview on phase equilibria and thermodynamic modeling in multicomponent Al alloys: focusing on the Al-Cu-Fe-Mg-Mn-Ni-Si-Zn system",CALPHAD, 35, 427-445 (2011).
● Yingbiao Peng, Yong Du, Peng Zhou, Weibin Zhang, Weimin Chen, Shequan Wang, Guanghua Wen, and Wen Xie, " CSUTDCC1─A thermodynamic database for multicomponent cemented carbides",Int. J. Refract Met Hard Mater.,42,57-70 (2014).
● Taibai Fu, Zhoushun Zheng, Yong Du, Jiong Wang, Changfa Du, Bo Jin, Yuling Liu,and Shuhong Liu, “A new algorithm to calculate binary phase diagrams,”Comput. Mater. Sci.,159, 478-83 (2019).
(2)Thermophysical properties, software and database
● Du, Yong; Chang, Y. A.; Huang, Baiyun; Gong, Weiping; Jin, Zhanpeng; Xu, Honghui; Yuan, Zhaohui; Liu, Yong; He, Yuehui; Xie, F. Y.; Diffusion coefficients of some solutes in fcc and liquid Al: critical evaluation and correlation,Materials Science and Engineering: A, , 363, 140-151(2003).
● Du, Yong; Zhang, Lijun; Cui, SenLin; Zhao, DongDong; Liu, DanDan; Zhang, WeiBin; Sun, WeiHua; Jie, WanQi; Atomic mobilities and diffusivities in Al alloys,Science China Technological Sciences, 55, 306-328(2012).
● Yuling Liu, Cong Zhang, Changfa Du, Yong Du, Zhoushun Zheng, Shuhong Liu, Lei Huang, Shiyi Wen, Youliang Jin, Huaqing Zhang, Fan Zhang and George Kaptay, “CALTPP: a general program to calculate thermophysical properties”,J. Mater. Sci. Technol.,42, 229-240 (2020) .
● Shiyi Wen, Yong Du, Jing Tan, Yuling Liu, Peng Zhou, Jianzhan Long, George Kaptay. A new model for thermal conductivity of “continuous matrix / dispersed and separated 3D-particles” type composite materials and its application to WC-M (M = Co, Ag) systems.J. Mater. Sci. Technol., 97, 123–133 (2022)
● Weibin Zhang, Yong Du, Weimin Chen, Yingbiao Peng, Peng Zhou, Shequan Wang, Guanghua Wen, and Wen Xie, “CSUDDCC1-A diffusion database for multicomponent cemented carbides”,Int. J. Refract. Met. H.,43, 164-180 (2014).
(3)Calculations on elastic properties
● Wang, A. J.; Shang, S. L.; Du, Y.; Kong, Y.; Zhang, L. J.; Chen, L.; Zhao, D. D.; Liu, Z. K.; Structural and elastic properties of cubic and hexagonal TiN and AlN from first-principles calculations,Computational Materials Science, 48, 705-709 (2010).
● Jinhui Huang,Shuhong Liu,Martin Friak,Chengliang Qiu, Shun-Li Shang, Zi-Kui Liu,Yong Du,"Theory-guided materials design of multiphase alloys with superior stiffness at finite temperatures",Acta Materialia, 269,119796 (2024) .
(4)Microstructure and mechanical properties of Al alloys and Cementite as well as coating
● Du, Yong; Chang, Y. A.; Liu, Shuhong; Huang, Baiyun; Xie, F. Y.; Yang, Ying; Chen, S. L.; Thermodynamic description of the Al–Fe–Mg–Mn–Si system and investigation of microstructure and microsegregation during directional solidification of an Al–Fe–Mg–Mn–Si alloy,Zeitschrift fuer Metallkunde, 96, 1351-1362 (2005).
● M. Yang, A. Orekhov, Z.-Y. Hu, M. Feng, S. Jin, G. Sha, K. Li, V. Samaee, M. Song, Y. Du, G. Van Tendeloo, D. Schryvers, Shearing and rotation of β″ and β? precipitates in an Al-Mg-Si alloy under tensile deformation: In-situ and ex-situ studies,Acta Mater.220, 117310 (2021) .
l H. Chen, J. Lu, Y. Kong, K. Li, T. Yang, A. Meingast, M. Yang, Q. Lu, Y. Du, Atomic scale investigation of the crystal structure and interfaces of the B′ precipitate in Al-Mg-Si alloys,Acta Mater.185,193-203 (2020) .
● Q. Lu, J. Wang, H. Li, S. Jin, G. Sha, J. Lu, L. Wang, B. Jin, X. Lan, L. Li, K. Li, Y. Du, Synergy of multiple precipitate/matrix interface structures for a heat resistant high-strength Al alloy,Nat. Commun.14, 2959 (2023).
● Long, Jianzhan; Zhang, Weibin; Wang, Yaru; Du, Yong; Zhang, Zhongjian; Lu, Bizhi; Cheng, Kaiming; Peng, Yingbiao; A new type of WC–Co–Ni–Al cemented carbide: Grain size and morphology of γ′-strengthened composite binder phase,Scripta Materialia, , 126,33-36 (2017).
● ?Xu, Yu X.; Chen, Li; Pei, Fei; Chang, Ke K.; Du, Yong; Effect of the modulation ratio on the interface structure of TiAlN/TiN and TiAlN/ZrN multilayers: First-principles and experimental investigations,Acta Materialia, 130:,281-288 (2017).
(5)Corrosion behavior of Mg alloys
l Hui Feng, Shuhong Liu, Yong Du, Ting Lei, Rongchang Zeng, Tiechui Yuan,” Effect of the second phases on corrosion behavior of the Mg-Al-Zn alloys”,J. Alloys Compd., 695, 2330-2338 (2017) .
● Xiaojing Li, Shuhong Liu, Yong Du, “Investigation on the corrosion resistance of the Mg-10Al-xMn alloys based on thermodynamic calculations”,Corrosion Science, 189,109631(2021) .
(6)Computational Design of Engineering Materials
?Yong Du, Rainer Schmid-Fetzer, Jincheng Wang, Shuhong Liu, Jianchuan Wang, and Zhanpeng Jin,Computational Design of Engineering Materials: Fundamentals and Case Studies, 498 pages, Cambridge University Press, 2023, United Kingdom.
