Molecular Dynamics Study of a Thermal Expansion Coefficient: Ti Bulk with an Elastic Minimum Image Method

Chin. Phys. Lett.

2006, Vol. 23

Issue (5): 1068-1071 DOI:

Original Articles

Molecular Dynamics Study of a Thermal Expansion Coefficient: Ti Bulk with an Elastic Minimum Image Method

Yakup Hundur¹;Rainer Hippler²;Ziya B. Güvenc³

¹Department of Physics, Istanbul Technical University, Ayazaga, Istanbul, TR-34469 Turkey ²Institut für Physik, Ernst-Moritz-Arndt-Universität Greifswald, DomstraBe 10a, D-17487 Greifswald, Germany ³Electronic and Communication Engineering, Cankaya University, Balgat, Ankara, TR-06530 Turkey

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Yakup Hundur, Rainer Hippler, Ziya B. Güvenc 2006 Chin. Phys. Lett. 23 1068-1071

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Abstract Linear thermal expansion coefficient (TEC) of Ti bulk is investigated by means of molecular dynamics simulation. The elastic minimum image convention of periodic boundary conditions is introduced to allow the bulk to adjust its size according to the new fixed temperature. The TEC and the specific heat of Ti are compared to the available theoretical and experimental data.

Keywords: 02.70.Ns 65.40.+g 82.20.Wt

Published: 01 May 2006

PACS:	02.70.Ns	(Molecular dynamics and particle methods)
	65.40.+g
	82.20.Wt	(Computational modeling; simulation)

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https://cpl.iphy.ac.cn/ OR https://cpl.iphy.ac.cn/Y2006/V23/I5/01068

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