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- W3148774844 abstract "This discussion presents a hierarchical multiscale framework that furnishes a two-level statement of the prob- lem and facilitates simultaneous resolution of quasi-continuum and atomistic length scales in a unifi ed manner. Interatomic interactions are incorporated in the method through a set of analytical equations that contain nanos- cale-based material moduli. These material moduli are defi ned via internal variables that are functions of the local atomic confi guration parameters. Point defects like vacancy defects in nanomaterials perturb the atomic structure locally and generate localized force fi elds. Formation energy of vacancy is evaluated via interatomic potentials and minimization of this energy leads to nanoscale force fi eld around defects which is then employed in the multiscale method to solve for the localized displacements in the vicinity of vacancies and defects. Electronic structure of the deforming semiconducting material is modeled by nonlinear Schrodinger wave equation that is embedded with a nonlocal potential as well as the nonlinear Hartree and exchange correlation potentials, solved in a self-consistent fashion. Accuracy and convergence properties of the method are assessed through test cases and the superior performance of higher-order B-splines and NURBS basis functions when compared with the corresponding La- grange basis functions is highlighted. Self-consistent solutions for materials like Silicon (Si), Gallium Arsenide (GaAs), and Graphene are shown, and an application of the coupled solution method to strained nanomaterials is presented. REFERENCES [1] Masud, A., Kannan, R. A multiscale framework for computational nanomechanics: application to carbon nanotubes. Inter- national Journal for Numerical Methods in Engineering. 2009, 78, 863–882. DOI: 10.1002/nme.2510. [2] Masud, A., Kannan, R. B-splines and NURBS based fi nite element methods for kohn-sham equations. Computer Methods in Applied Mechanics and Engineering. 2012, 241–244, 112–127. DOI:10.1016/j.cma.2011.07.012." @default.
- W3148774844 created "2021-04-13" @default.
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- W3148774844 date "2014-01-01" @default.
- W3148774844 modified "2023-09-26" @default.
- W3148774844 title "Hierarchical multiscale method for coupled mechano-electronic modeling of semiconducting nanomaterials" @default.
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