Computational Materials Science: An Introduction by June Gunn Lee

By June Gunn Lee

Computational fabrics technological know-how: An Introduction covers the necessities of computational technology and explains how computational instruments and strategies paintings to aid clear up fabrics technological know-how difficulties. The publication specializes in degrees of a fabrics procedure: the digital constitution point of nuclei and electrons and the atomistic/molecular point. It offers computational remedies of those process degrees utilizing molecular dynamics (MD) and first-principles equipment, on the grounds that they're such a lot suitable in fabrics technology and engineering.



After a basic evaluate of computational technology, the textual content introduces MD equipment according to classical mechanics and covers their implementation with run examples of XMD and LAMMPS. the writer discusses first-principles equipment according to quantum mechanics at an introductory point, utilizing illustrations and analogies to help scholars in knowing this tough topic. The publication then describes the density useful thought (DFT)—the first-principles strategy which may deal with fabrics virtually. It additionally finds how each one orbital of electron results in specific homes of solids, corresponding to overall power, band constitution, and barrier strength. the ultimate bankruptcy implements the DFT into genuine calculations with quite a few run examples through the VASP program.



Computational tools are contributing greater than ever to the improvement of complex fabrics and new purposes. for college kids and beginners to computational technological know-how, this article exhibits how computational technology can be utilized as a device for fixing fabrics difficulties. additional examining sections offer scholars with extra complex references.

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