Atomistic Simulation of Anistropic Crystal Structures at Nanoscale
Multiscale simulations of atomistic/continuum coupling in computational materials science, where the scale expands from macro-/micro- to nanoscale, has become a hot research topic. These small units, usually nanostructures, are commonly anisotropic. The development of molecular modeling tools to des...
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| Format: | Electronic Book Chapter |
| Language: | English |
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IntechOpen
2019
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| Online Access: | DOAB: download the publication DOAB: description of the publication |
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| Summary: | Multiscale simulations of atomistic/continuum coupling in computational materials science, where the scale expands from macro-/micro- to nanoscale, has become a hot research topic. These small units, usually nanostructures, are commonly anisotropic. The development of molecular modeling tools to describe and predict the mechanical properties of structures reveals an undeniable practical importance. Typical anisotropic structures (e.g. cubic, hexagonal, monoclinic) using DFT, MD, and atomic finite element methods are especially interesting, according to the modeling requirement of upscaling structures. It therefore connects nanoscale modeling and continuous patterns of deformation behavior by identifying relevant parameters from smaller to larger scales. These methodologies have the prospect of significant applications. I would like to recommend this book to both beginners and experienced researchers. |
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| Physical Description: | 1 electronic resource (178 p.) |
| ISBN: | intechopen.84596 9781838802028 9781838802011 9781838806484 |
| Access: | Open Access |