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

Abstract

ABSTRACTBased 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.