High-throughput Computing-based Study on Advanced Metal and Materials

Honghui Wu, Shuize Wang, Shengwei Wang, Xinping Mao*

Beijing Advanced Innovation Center For Materials Genome Engineering, University of Science and Technology Beijing

ABSTRACT: Traditional alloy design schemes often greatly reduce ductility while machining metal materials to achieve ultra-high strength. At the same time, traditional empirical trial-and-error methods have the disadvantages of a long development cycle, high cost, and low efficiency. Here, based on high-throughput computing, we explore hierarchical steel using multiscale simulation to design a general strategy to break the trade-off between strength and ductility. The microscopic mechanism and macroscopic properties of metal materials and the relationship between the two through first-principles and molecular dynamics simulation have been done, and the obtained data will be used in the phase-field simulation. Hierarchical steel is a new class of structural materials with remarkable heterogeneity in strength from one component to another with a variety of shape, form, and morphology at different length scales. Such a hierarchical microstructure produces a pronounced local strain gradient during the mechanical deformation that needs to be accommodated by generating compatible dislocation, grain boundary, etc., and thus the work hardening ability is enhanced dramatically. Now the biggest difficulty is how to manufacture hierarchical steel, especially large samples. With the improvement of computer performance, the new paradigms of materials science research, such as Simulation and Materials genome engineering will be effective in the research of advanced metal and materials. In the near future, Multiscale simulation and Materials Genome Engineering as new paradigms will be more closely linked, and big data technology will be used to achieve more efficient and accurate work.

Keywords: Material Genome Engineering; Advanced metal materials; Multiscale simulation.