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 resolve fabrics technology difficulties. The booklet specializes in degrees of a fabrics procedure: the digital constitution point of nuclei and electrons and the atomistic/molecular point. It provides computational remedies of those approach degrees utilizing molecular dynamics (MD) and first-principles equipment, in view that they're such a lot correct in fabrics technological know-how and engineering.

After a basic evaluation of computational technological know-how, the textual content introduces MD equipment in response to classical mechanics and covers their implementation with run examples of XMD and LAMMPS. the writer discusses first-principles tools in accordance with quantum mechanics at an introductory point, utilizing illustrations and analogies to help scholars in realizing this hard topic. The ebook then describes the density sensible conception (DFT)―the first-principles process that could deal with fabrics virtually. It additionally finds how each one orbital of electron ends up in specific houses of solids, comparable to overall power, band constitution, and barrier power. the ultimate bankruptcy implements the DFT into genuine calculations with quite a few run examples through the VASP program.

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

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Extra resources for Computational Materials Science : An Introduction

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1 of three letters and a single mathematical symbol accurately predicted the motion of any particle-like objects: Newton’s legendary apple, atoms, a flying baseball over the stadium, planets around the sun, etc. The method using this classical mechanics for atomic movements is called molecular dynamics (MD). As the name indicates, it initially simulated a handful of molecules but soon was extended to liquids, solids, and materials in parallel with the growth in computer power. In this chapter, by using atoms as the lowest level of information, MD will be treated for the predictions of static and dynamic properties of materials at the introductory level.

Typically, the simulation box length is coupled to the pressure piston that has its own degree of freedom. 2 Minimization in a static MD run Finding a minimum-energy configuration in a system is not an easy job. As with a blind man coming down from the hill, the search direction for each atom relies basically on local information of forces. The search may lose its way and may fall into a local minimum instead of global one. Some systematic methods are needed for the efficient search of the global minimum in a static MD run.

The microcanonical ensemble fixes the number of atoms (N), box volume (V), and total energy (E) and is an isolated system that can exchange neither matter nor energy with its surroundings. 12 Schematics of four ensembles adopted in MD and MC. often used in MD since it represents normal real systems at its best. If we assume this NVE ensemble, the equation of motion for atoms is the usual Newtonian equation, and we will adopt only this ensemble in this book. 12, all other ensembles are artificially surrounded by large external systems to have fixed parameters.

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