Materials Intelligent Design: Software, Databases and Case Studies

Yong Du^1,2,3*

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

² Sino-German Cooperation Group “ICME of Electrochemical Storage Systems” (NSFC+DFG)

³ Sino-German Cooperation Group “Microstructure” (NSFC+DFG)

ABSTRACT: Material science is a process of continuous understanding of the evolution of microstructure and establishment of the quantitative relationship between microstructure and performance. Phase diagrams and phase transitions are important foundations for studying the structure, properties and applications of materials. This report uses phase diagram, phase transformation, database construction and machine learning as the core systems to introduce our research results in software development and scientific database establishment, and shows several examples of intelligent material design. (1) For material genetic engineering and intelligent design, we developed an efficient and stable program CALTPP (CALculation of Thermophysical Properties) with independent intellectual property rights to calculate thermophysical properties of multicomponent alloys. It can provide thermophysical parameters (including diffusion coefficient, interfacial energy, thermal conductivity, viscosity and molar volume) that vary with composition and temperature. (2) Multi-scale phase field models were developed to quantitatively simulate the microstructural evolution of materials with different scales. (3) After nearly 20 years' efforts of the team, we have established thermodynamic and thermophysical (diffusion coefficient, viscosity, thermal conductivity, volume) databases for light alloys and cemented carbides with our own intellectual property rights based on key experiments, phase diagram calculation method and atomistic calculations. (4) For cemented carbides, our team simulated the gradient layer microstructure of gradient cemented carbides, the morphology of WC grains and the microstructure evolution of nano-precipitates in composite binder phase based on thermodynamic calculations, thermophysical property calculations and phase-field methods. Consequently, we designed the cemented carbide composition and sintering process, and realized the industrial production. (5) In the case of chemical vapor deposition (CVD) coating, TiSiCN coatings with a certain Si content and grain size were prepared from gaseous mixtures of TiCl₄, SiCl₄, CH₃CN, NH₃/N₂ and H₂ as precursors by a low pressure CVD process under the guidance of thermodynamic calculations and computational fluid dynamics. These TiSiCN coatings displayed better hardness and cutting performance compared to MT-Ti(C,N) and commercial MT-Ti(C,N) +Al₂O₃ multilayer thick coatings, and their industrial production has been realized.

Keywords: Intelligent design of materials; software; scientific database.