High-throughput first-principles study on the micromechanics of strong solid materials
Ruifeng Zhang
Department of Materials Science and Engineering, Beihang University, Beijing, 100191, China
EXTENDED ABSTRACT: Because of the excellent mechanical properties, electrochemical stability and resistance to high temperature, new strong solids are considered to have broad application prospects in many fields. Material genetic engineering is a trinity new material design concept driven by big data, data mining and key parameter screening, and gives the direction for the quantitative design of new strong solids. In the previous studies, researchers usually focused on the mechanical response close to equilibrium, such as lattice stability and elastic properties, while ignoring the dominating mechanism far from equilibrium, i.e., ideal strength and Peierls stress. Therefore, it is significant to consider the synergistic effect of various factors on their properties. This report will introduce few softwares developed by our research group, such as AELAS for elastic properties, ADAIS for ideal strength and PNADIS for Peierls stress. Based on these technologies, four-dimensional key mechanical parameters that can fulfill the requirement of high-throughput screening are clarified, i.e., stability, elastic properties, ideal strength and Peierls stress. These studies not only provide an effective high-throughput computing technology for the design of structural materials, but also provides a theoretical basis for the establishment of material mechanics database and gene screening. This report will also introduce the dominant mechanism of nanostructured polycrystalline configuration on plasticity, and present the mechanical control scheme from two aspects: defects and interface dimensions.
REFERENCES
[1] R. F. Zhang* et. al, Phys. Rep, 826, (2019) 1-49
[2] S. H. Zhang, D. Legut, and R. F. Zhang*, Comput Phys Commun 240, (2019) 60
[3] S. H. Zhang, Z. H. Fu, and R. F. Zhang*, Comput Phys Commun 238, (2019) 244
[4] S. H. Zhang and R. F. Zhang*, Comput Phys Commun 220, (2017) 403
Prof. Ruifeng Zhang is currently a professor of school of materials science and engineering at Beihang University. He obtained Ph.D. in Materials Science from Tsinghua University in 2005, and received several fellowships/ or awards such as Alexander von Humboldt Fellowship (Germany), Los Alamos Director’s Postdoctoral Fellowship (USA), and the prestigious National High-level Young Talents (China). He has published over 150 papers in international journals such as Chem Rev, Phys Rep, PNAS, PRL, Adv. Mater., Acta Mater., with >5000 citations (h-index=41), Several softwares in field of computational materials science are released in public, e.g. Miedema Calculator; AELAS, ADAIS, PNADIS; SPaMD, AACSD, AADIS; EAPOT, EACHK.