A Monte Carlo study of the structur and composition of (001) semicoherent interphase boundaries in CuAgAu alloys

摘要: Abstract Monte Carlo simulation, in conjunction with embedded atom method, has been used to model the composition and structure of semicoherent (001) interphase boundaries separating coexisting Cu-rich Ag-rich phases a ternary CuAgAu alloy. This approach also re-examine previous results obtained on two-phase binary CuAg alloys. Results computations performed at 600 900 K both alloys show good agreement between predicted bulk phase experimental diagrams. A statistical structural compositional analysis atomic configurations interfaces shown that interface is unstable tends break down into {111} facets. faceting manifests itself as formation silver-rich pyramids which penetrate deeply copper-rich phase. Possible sources for instability are discussed. It found while this well defined K, it substantially smeared out K. Segregation gold occurs along facet surfaces, result appears be weak profiles calculated [001] direction. conclusion about nature confirmed by comparisons early stages when metastable, from regular solution profile across coherent interface.