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Extrapolative procedures in modelling and simulations: The role of instabilities
KTH, School of Engineering Sciences (SCI), Theoretical Physics.
2009 (English)In: Scientific Modeling and Simulations, Springer, 2009, 5-20 p.Chapter in book (Refereed)
Abstract [en]

In modelling and simulations there is a risk that one extrapolates into a region where the model is not valid. In this context instabilities are of particular interest, since they can arise without any precursors. This paper discusses instabilities encountered in the field of materials science, with emphasis on effects related to the vibrations of atoms. Examples deal with, i.a., common lattice structures being either metastable or mechanically unstable, negative elastic constants that imply an instability, unexpected variations in the composition dependence of elastic constants in alloys, and mechanisms governing the ultimate strength of perfect crystals.

Place, publisher, year, edition, pages
Springer, 2009. 5-20 p.
, Lecture Notes in Computational Science and Engineering, ISSN 1439-7358 ; 68
Keyword [en]
Extrapolation, Instability, Lattice dynamics, Modelling, Simulation, Ultimate strength, Composition dependence, Lattice structures, Modelling and simulations, Perfect crystals, Approximation theory, Elastic constants, Lattice constants, Lattice vibrations, Solids, Computer simulation
National Category
Other Computer and Information Science
URN: urn:nbn:se:kth:diva-152377DOI: 10.1007/978-1-4020-9741-6_3ScopusID: 2-s2.0-78651562414ISBN: 978-140209740-9OAI: diva2:755077

QC 20141013

Available from: 2014-10-13 Created: 2014-09-26 Last updated: 2014-10-13Bibliographically approved

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Grimvall, Göran
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