THE INFLUENCE OF PARTICLE NUMBER ON MICROSTRUCTURE OF THE NiAl MODEL

Nguyễn Trọng Dũng

DOI: http://dx.doi.org/10.26459/jns.v116i2.3757

Abstract


This paper studies the influence of the number of particle on microstructure of the NiAl bulk model and the NiAl nano particle model by Molecular Dynamics (MD) method with the Sutton-Chen embedded interaction potential and appropriate boundary conditions. The bulk model was studied with periodic boundary conditions and the nano particle model was studied with aperiodic boundary conditions. Studies of NiAl models with 5,324 particles, 6,912 particles and 8,788 particles which were increased in temperature from 0 K to 2,000 K, then lowered from 2,000 K to 300 K with moving step dr = 0.01 have given consistent results with experimental results. The microstructure characteristics were analyzed through the radial distribution function (RDF), the coordination number, the energy, the size of particles and the common neighborhood analysis method (CNA). Results showed that the structure phases fcc, hcp and bcc appeared in the models with 5,324 particles; 6,912 particles and 8,788 particles at temperature of 300 K. Research results also confirmed that there was an influence of the number of particle on the microstructure of the models.