Grain Boundary Simulation: the Role of the Interatomic Potential
Abstract
The review compares simulation results of differentlevels of atomic structure complexity with the useof the Morse pair potential and the Cleri-Rosato manybodypotential. The parameters of the potential functionscorrespond to those of aluminum. We have calculatedthe perfect crystal energy, the structure and energyof vacancy forming, and the structure and energyof special grain boundary GB S5(013). Also, we havesimulated the process of grain boundary self-diffusion.The comparative analysis has shown that pair potentialsand many-body potentials have results of similar qualityin the molecular dynamic experiment. The perfectcrystal energies calculated with the considerationof three coordination spheres coincide. Atomic positionsin the vacancy area differ by the value not exceeding0.1 Å. A grain boundary structure does not dependon the potential choice as the difference between atomicpositions does not exceed 0.1 Å which is 2.5% of the latticeparameter. The simulation of the self-diffusion processalong GB has been performed in the temperature rangefrom 600 K up to the melting point. Each Arrhenius plot hastwo linear parts. A change in the tilt of the Arrhenius plotsis the proof of the change in the self-diffusion mechanism.We have obtained relatively similar temperature valuesat which diffusion mechanisms change with the useof different interaction potentials. The activation energiesof self-diffusion have relatively similar values.
DOI 10.14258/izvasu(2018)1-01
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