高性能钛合金的关键"基因"及高通量实验与计算技术的应用

To accelerate researching new-type titanium alloys with improved mechanical properties and to lower cost at the same time are very important for the advanced equipments of our country. As structural material, strength, ductility and toughness are key factors for performance of structural parts. Some physical properties, such as elastic modulus, heat conductivity, diffusion coefficient, thermal expansion coefficient and specific heat, have been calculated or measured with high-throughput computation and experiments. However, mechanical properties, such as strength, ductility and toughness, cannot be calculated with computational methods due to lack of models and enough data. The mechanical properties are much more dependent on microstructures than compositions. Therefore, the key genes for advanced titanium alloys are compositions, phases/microstructures and defects of crystals. The relationship between chemical composition and phase can be founded with first-principles calculation, and dependence of phase on composition can be measured with diffusion-multiple approach efficiently. Microstructural evolution can be predicted with phase-field models. The mechanical properties of individual unit of microstructures can be measured with nano-mechanical methods, such as nano indentation and compressive or tensile methods. The above results and data should be integrated into database for titanium alloys and be used to accelerate researching new-type titanium alloys to meet great needs of advanced titanium alloys in key industrial fields of our country.