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Atomistic Modeling-Based Design of Novel Materials.
- Source :
- Advanced Engineering Materials; Apr2017, Vol. 19 Issue 4, pn/a-N.PAG, 19p
- Publication Year :
- 2017
-
Abstract
- Modern materials science increasingly advances via a knowledge-based development rather than a trial-and-error procedure. Gathering large amounts of data and getting deep understanding of non-trivial relationships between synthesis of materials, their structure and properties is experimentally a tedious work. Here, theoretical modeling plays a vital role. In this review paper we briefly introduce modeling approaches employed in materials science, their principles and fields of application. We then focus on atomistic modeling methods, mostly quantum mechanical ones but also Monte Carlo and classical molecular dynamics, to demonstrate their practical use on selected examples. [ABSTRACT FROM AUTHOR]
- Subjects :
- MATERIALS -- Microscopy
ATOMS
MATERIALS science
MATHEMATICAL models
Subjects
Details
- Language :
- English
- ISSN :
- 14381656
- Volume :
- 19
- Issue :
- 4
- Database :
- Complementary Index
- Journal :
- Advanced Engineering Materials
- Publication Type :
- Academic Journal
- Accession number :
- 122653352
- Full Text :
- https://doi.org/10.1002/adem.201600688