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Finite-Temperature Molecular Dynamics Study for Atomic Structures of Grain Boundary in Transition Metals Fe and Ni

Published online by Cambridge University Press:  21 February 2011

Wang Chongyu
Affiliation:
Central Iron and Steel Research Institute, Beijing 100081, China
Duan Wenhui
Affiliation:
Central Iron and Steel Research Institute, Beijing 100081, China
Song Quanming
Affiliation:
Central Iron and Steel Research Institute, Beijing 100081, China
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Abstract

Based on Gauss’ principle of least constraint and Nosé-Hoover thermostat formulation, the numerical algorithms for molecular dynamics simulation are developed to investigate the properties of grain boundary in transition metals Fe and Ni at finite temperature. By the appropriate choice of heat bath parameter, a constant temperature version can be realized. A series of parameters are introduced to describe quantitatively the crystallographic characteristic and the distortion of structure unit. The results indicate the applicability of the calculation mode developed by us and reveal the feature of the atomic structure of grain boundary at finite temperature.

Type
Research Article
Copyright
Copyright © Materials Research Society 1994

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