Calculation of the gamma/gamma' interface free energy in the Ni-Al system by the capillary fluctuation method

TL;DR

This study uses Monte Carlo simulations and the capillary fluctuation method to calculate the gamma/gamma' interface free energy in the Ni-Al system, revealing its temperature dependence and aligning with experimental data.

Contribution

It applies the capillary fluctuation method to compute interface free energy in Ni-Al, demonstrating its effectiveness and discussing its advantages and limitations.

Findings

Interface free energy decreases from 20 to 10 mJ/m2 between 550 K and 1200 K.

Results are in reasonable agreement with experimental data.

The capillary wave method's strengths and weaknesses are analyzed.

Abstract

Monte Carlo computer simulations with an embedded-atom potential are applied to study coherent gamma/gamma' interfaces in the Ni-Al system. The (100) interface free energy has been extracted from the power spectrum of equilibrium shape fluctuations (capillary waves) and found to decrease with temperature from about 20 mJ/m2 at 550 K to about 10 mJ/m2 at 1200 K. These numbers are in reasonable agreement with existing experimental data. Strengths and disadvantages of the capillary wave method are discussed.