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Proceedings Paper

Temperature-dependent potentials for molecular dynamics
Author(s): Alexander I. Melker; Alexandre A. Ivanov
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Paper Abstract

In this contribution we report on a method of incorporating electronic degrees of freedom into interatomic interactions. The method leads to new temperature dependent potentials which are obtained on the basis of synthesis of quantum and statistical mechanics. The method allows to model temperature dependent processes such as phase transitions, deformation at different temperature, self-organization.

Paper Details

Date Published: 25 January 2000
PDF: 6 pages
Proc. SPIE 4064, Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (25 January 2000); doi: 10.1117/12.375421
Show Author Affiliations
Alexander I. Melker, St. Petersburg State Technical Univ. (Russia)
Alexandre A. Ivanov, Medizinische Univ. zu Luebeck (Russia)


Published in SPIE Proceedings Vol. 4064:
Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
Alexander I. Melker, Editor(s)

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