Nosé-Hoover Molecular Dynamics Simulations of the Pipe-Diffusion Mechanism in Gold Using Many-Atom Forces

J. von Boehm and R.M. Nieminen
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J. von Boehm: Institute of Mechanics, Helsinki University of Technology, 02150 Espoo, Finland
R.M. Nieminen: Laboratory of Physics, Helsinki University of Technology, 02150 Espoo, Finland

International Journal of Modern Physics C (IJMPC), 1991, vol. 02, issue 01, 272-275

Abstract: This paper presents: a) A generalization of the velocity-Verlet algorithm to solve the Nosé-Hoover equations of motion. b) A method to follow vacancies in low symmetry condensed matter systems. c) Some preliminary results on the pipe-diffusion mechanism in gold.

Date: 1991
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DOI: 10.1142/S0129183191000317

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