Affiliation:
1. Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics School of Science Wuhan University of Technology Wuhan 430070 China
2. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China
3. Materials and Process Simulation Center California Institute of Technology Pasadena CA 91125 USA
Abstract
AbstractFunctional unit and organization (FUO) paradigm starts with functional units and assembles these functional units into specific organizations to optimize material performance. An advantage of FUO paradigm is interpretation of physical essence of traditional structure–performance relationships. Experimental achievements based on FUO paradigm abound in recent years, demanding theoretical explanations for further quantitative material design. Following FUO paradigm, here a three‐step model (bond‐region‐structure) of nanotwin (NT) unit and orientation organization to optimize mechanical performance is established. First, anisotropic elasticities of representative bonds and assembled regional elastic constants are evaluated. Second, yield conditions of different regions, which are summarized as critical resolved shear stress (CRSS) criteria of NT structure, are quantified. Third, anisotropic yield strengths of NT structure from the regional elastic constants and CRSS criteria are derived. This FUO‐based model is implemented into InSb, GaAs, and ZnS, predicted elastic constants and yield strengths are validated with molecular dynamics (MD) simulations. The method is more efficient than MD with comparable accuracy, and is also flexible to combine with density function theory and experiment. This demonstration sets foundation of NT unit and orientation organization design for achieving optimum mechanical performance.
Funder
National Natural Science Foundation of China
National Science Foundation
Subject
Electrochemistry,Condensed Matter Physics,Biomaterials,Electronic, Optical and Magnetic Materials
Cited by
1 articles.
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