SIMULASI DINAMIKA MOLEKULER PROSES DIFUSI ATOM PADA ANTAR MUKA Ni-Al

MOLECULAR DYNAMICS SIMULATION
ATOMIC DIFFUSION PROCESS AT THE Ni-Al INTERFACE
Alzais Safii

Mechanical Engineering Study Program, Faculty of Engineering
Muhammadiyah University Ponorogo
Email: alzais48@gmail.com

ABSTRACT
Molecular dynamics simulation is one of the methods used to analyze and observe the atomic diffusion process in joining metals of different types on an atomic scale. Which is then visualized in graphic or 3D form to make the analysis process easier. In this research we use molecular dynamics simulations, where before carrying out the simulation we first determine the initial crystal structure of the atom using the Avogadro application. The Ni material and Al material used in this simulation are arranged in layers with an interfacial distance of 2.5 Å. In this simulation, the structure of Ni is solid and Al is liquid. There are four temperature variants used, at temperatures 1200K, 1300K, 1400K and 1500K. The lowest coefficient value occurs at a temperature of 1200K for Ni and Al, while the highest diffusion coefficient occurs at a temperature of 1500K. According to the data obtained, the higher the temperature used, the higher the coefficient value. And the higher the coefficient value, the faster the diffusion process.

Keywords: MD simulation, crystal structure, atomic diffusion, mean square displacement, activation energy, Ni, Al